MMsINC Database Search


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MMsINC code: MMs00004432

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(C)c1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0239 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.03855	SlogP: 2.48492	Reactive groups: 0

Topological Properties
Globularity: 0.0149983	Sterimol/B1: 2.37672	Sterimol/B2: 2.51213	Sterimol/B3: 3.75019
Sterimol/B4: 4.16181	Sterimol/L: 12.8047

Surface and Volume Properties
Accessible surface: 369.858	Positive charged surface: 244.581	Negative charged surface: 119.712	Volume: 167.125
Hydrophobic surface: 330.277	Hydrophilic surface: 39.581

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.