MMsINC Database Search


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MMsINC code: MMs03027660

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7899 kcal/mol

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

Topological Properties
Globularity: 0.04716	Sterimol/B1: 2.25638	Sterimol/B2: 3.58915	Sterimol/B3: 3.91912
Sterimol/B4: 4.18611	Sterimol/L: 12.3492

Surface and Volume Properties
Accessible surface: 381.179	Positive charged surface: 213.489	Negative charged surface: 162.559	Volume: 183.5
Hydrophobic surface: 239.977	Hydrophilic surface: 141.202

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.