MMsINC Database Search


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MMsINC code: MMs00607278

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccccc1CC=C

InChI:

InChI=1/C17H16O3/c1-2-6-14-8-3-4-10-16(14)20-12-13-7-5-9-15(11-13)17(18)19/h2-5,7-11H,1,6,12H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8115 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.59117	SlogP: 2.62397	Reactive groups: 0

Topological Properties
Globularity: 0.0728903	Sterimol/B1: 2.097	Sterimol/B2: 2.44798	Sterimol/B3: 4.58307
Sterimol/B4: 8.44441	Sterimol/L: 15.251

Surface and Volume Properties
Accessible surface: 524.802	Positive charged surface: 271.611	Negative charged surface: 253.192	Volume: 271.125
Hydrophobic surface: 387.964	Hydrophilic surface: 136.838

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:

MMs00607277
CHEMBRIDGE-ZINC00314902