MMsINC Database Search


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MMsINC code: MMs02254979

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC(=O)c1cc(ccc1C)-c1ccccc1

InChI:

InChI=1/C14H12O2/c1-10-7-8-12(9-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7576 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -4.25458	SlogP: 3.36022	Reactive groups: 0

Topological Properties
Globularity: 0.00602986	Sterimol/B1: 2.10939	Sterimol/B2: 2.50746	Sterimol/B3: 3.32442
Sterimol/B4: 5.97176	Sterimol/L: 12.9635

Surface and Volume Properties
Accessible surface: 421.299	Positive charged surface: 221.478	Negative charged surface: 189.81	Volume: 212.625
Hydrophobic surface: 335.97	Hydrophilic surface: 85.329

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

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Ions/Tautomers related molecules

MMs02254980
NCID-ZINC01602106