MMsINC Database Search


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MMsINC code: MMs02590778

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cc(OC(C(O)=O)C)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C19H16O5/c1-11-3-5-13(6-4-11)18-10-16(20)15-9-14(7-8-17(15)24-18)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7469 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.39584	SlogP: 3.46312	Reactive groups: 1

Topological Properties
Globularity: 0.0169817	Sterimol/B1: 2.72093	Sterimol/B2: 3.40336	Sterimol/B3: 4.30461
Sterimol/B4: 4.64154	Sterimol/L: 18.9443

Surface and Volume Properties
Accessible surface: 572.721	Positive charged surface: 312.801	Negative charged surface: 259.92	Volume: 302.5
Hydrophobic surface: 409.534	Hydrophilic surface: 163.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02590779
OTAVA-ZINC05237284