MMsINC Database Search


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MMsINC code: MMs02253843

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(c1cccc(C)c1C(=O)[O-])c1ccc(cc1C)C

InChI:

InChI=1/C17H16O3/c1-10-7-8-13(12(3)9-10)16(18)14-6-4-5-11(2)15(14)17(19)20/h4-9H,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0709 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -5.1093	SlogP: 2.20636	Reactive groups: 0

Topological Properties
Globularity: 0.13574	Sterimol/B1: 3.9722	Sterimol/B2: 4.22321	Sterimol/B3: 4.288
Sterimol/B4: 4.93074	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 485.328	Positive charged surface: 247.922	Negative charged surface: 237.406	Volume: 266.5
Hydrophobic surface: 397.826	Hydrophilic surface: 87.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02253842
NCID-ZINC01600769