MMsINC Database Search


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MMsINC code: MMs01872718

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C20H16O4/c1-24-15-9-6-14(7-10-15)18(21)12-19(22)17-11-8-13-4-2-3-5-16(13)20(17)23/h2-12,21,23H,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.671 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.2039	SlogP: 4.3358	Reactive groups: 1

Topological Properties
Globularity: 0.00310157	Sterimol/B1: 2.32675	Sterimol/B2: 2.41878	Sterimol/B3: 2.60933
Sterimol/B4: 6.77524	Sterimol/L: 18.5757

Surface and Volume Properties
Accessible surface: 566.147	Positive charged surface: 330.017	Negative charged surface: 226.08	Volume: 303
Hydrophobic surface: 468.385	Hydrophilic surface: 97.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01872720 IBS-ZINC03984263	MMs01872719 IBS-ZINC03984263	MMs01872721 IBS-ZINC03984263
MMs01872722 IBS-ZINC03984263