MMsINC Database Search


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MMsINC code: MMs02544819

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

OC(=O)c1ccc(cc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H12O2/c18-17(19)14-8-5-13(6-9-14)16-10-7-12-3-1-2-4-15(12)11-16/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6867 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -5.65854	SlogP: 4.205	Reactive groups: 0

Topological Properties
Globularity: 3.38901e-07	Sterimol/B1: 2.09866	Sterimol/B2: 2.10109	Sterimol/B3: 3.93675
Sterimol/B4: 4.57018	Sterimol/L: 16.0395

Surface and Volume Properties
Accessible surface: 474.873	Positive charged surface: 218.58	Negative charged surface: 234.15	Volume: 245
Hydrophobic surface: 378.91	Hydrophilic surface: 95.963

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

MMs02544820
OAKWOOD-ZINC02529014