MMsINC Database Search


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MMsINC code: MMs00344761

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=Cc1c2c([nH]c1C)c(ccc2)C

InChI:

InChI=1/C11H11NO/c1-7-4-3-5-9-10(6-13)8(2)12-11(7)9/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7671 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.15475	SlogP: 2.59724	Reactive groups: 1

Topological Properties
Globularity: 0.0223337	Sterimol/B1: 2.10663	Sterimol/B2: 2.19145	Sterimol/B3: 2.51259
Sterimol/B4: 6.37049	Sterimol/L: 10.6987

Surface and Volume Properties
Accessible surface: 372.758	Positive charged surface: 219.521	Negative charged surface: 147.425	Volume: 175
Hydrophobic surface: 294.93	Hydrophilic surface: 77.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.