MMsINC Database Search


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MMsINC code: MMs02181401

Type: Neutral
Formula: C₉H₆O₂

SMILES:

O=C1c2c(cccc2C)C1=O

InChI:

InChI=1/C9H6O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2387 kcal/mol

Physical Properties
Molecular Weight: 146.145 g/mol	logS: -2.61746	SlogP: 1.37402	Reactive groups: 0

Topological Properties
Globularity: 0.0266172	Sterimol/B1: 2.10198	Sterimol/B2: 2.51221	Sterimol/B3: 3.87144
Sterimol/B4: 5.6258	Sterimol/L: 9.802

Surface and Volume Properties
Accessible surface: 317.107	Positive charged surface: 159.016	Negative charged surface: 158.091	Volume: 138.375
Hydrophobic surface: 206.576	Hydrophilic surface: 110.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.