MMsINC Database Search


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MMsINC code: MMs02180711

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1cc2c(cc1O)c(ncc2)C

InChI:

InChI=1/C11H11NO2/c1-7-9-6-10(13)11(14-2)5-8(9)3-4-12-7/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9969 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.00644	SlogP: 2.25742	Reactive groups: 0

Topological Properties
Globularity: 0.0224855	Sterimol/B1: 2.39785	Sterimol/B2: 2.5203	Sterimol/B3: 3.70134
Sterimol/B4: 5.89658	Sterimol/L: 12.2257

Surface and Volume Properties
Accessible surface: 388.61	Positive charged surface: 278.279	Negative charged surface: 99.7111	Volume: 184.5
Hydrophobic surface: 318.833	Hydrophilic surface: 69.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.