MMsINC Database Search


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MMsINC code: MMs02375943

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1682 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.88563	SlogP: 2.48492	Reactive groups: 0

Topological Properties
Globularity: 0.0180454	Sterimol/B1: 2.32424	Sterimol/B2: 2.37857	Sterimol/B3: 2.51197
Sterimol/B4: 5.59021	Sterimol/L: 12.2169

Surface and Volume Properties
Accessible surface: 363.492	Positive charged surface: 238.336	Negative charged surface: 119.351	Volume: 166.625
Hydrophobic surface: 303.488	Hydrophilic surface: 60.004

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.