MMsINC Database Search


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MMsINC code: MMs02119514

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C1C(=O)C(C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H16O4/c1-21-13-7-3-11(4-8-13)15-17(19)16(18(15)20)12-5-9-14(22-2)10-6-12/h3-10,15-16H,1-2H3/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2927 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.9107	SlogP: 2.723	Reactive groups: 0

Topological Properties
Globularity: 0.0287754	Sterimol/B1: 3.56959	Sterimol/B2: 3.7253	Sterimol/B3: 4.29374
Sterimol/B4: 4.47419	Sterimol/L: 18.8411

Surface and Volume Properties
Accessible surface: 539.865	Positive charged surface: 314.538	Negative charged surface: 205.473	Volume: 283.875
Hydrophobic surface: 436.79	Hydrophilic surface: 103.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.