MMsINC Database Search


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MMsINC code: MMs00002701

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2677 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.84213	SlogP: 2.98067	Reactive groups: 0

Topological Properties
Globularity: 0.0365067	Sterimol/B1: 2.9713	Sterimol/B2: 3.16705	Sterimol/B3: 3.62677
Sterimol/B4: 3.62767	Sterimol/L: 14.8076

Surface and Volume Properties
Accessible surface: 432.178	Positive charged surface: 224.76	Negative charged surface: 196.346	Volume: 213.625
Hydrophobic surface: 338.968	Hydrophilic surface: 93.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00002702
ACROSORGANICS-ZINC00002318