MMsINC Database Search


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MMsINC code: MMs03027661

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H11NO2/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10/h2-7,12-13H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3312 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.10436	SlogP: 1.7314	Reactive groups: 0

Topological Properties
Globularity: 0.0493106	Sterimol/B1: 2.19143	Sterimol/B2: 3.62117	Sterimol/B3: 3.9988
Sterimol/B4: 4.10902	Sterimol/L: 12.3322

Surface and Volume Properties
Accessible surface: 382.749	Positive charged surface: 213.17	Negative charged surface: 164.471	Volume: 183
Hydrophobic surface: 241.196	Hydrophilic surface: 141.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.