MMsINC Database Search


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MMsINC code: MMs02990999

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

Oc1c2c3c(cc1)C(=O)C=Cc3ccc2

InChI:

InChI=1/C13H8O2/c14-11-6-4-8-2-1-3-9-12(15)7-5-10(11)13(8)9/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8989 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -3.83394	SlogP: 2.7549	Reactive groups: 1

Topological Properties
Globularity: 0.00582879	Sterimol/B1: 2.15548	Sterimol/B2: 2.19845	Sterimol/B3: 2.53147
Sterimol/B4: 7.5624	Sterimol/L: 10.7213

Surface and Volume Properties
Accessible surface: 367.629	Positive charged surface: 186.081	Negative charged surface: 170.477	Volume: 183.75
Hydrophobic surface: 281.851	Hydrophilic surface: 85.778

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.