MMsINC Database Search


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MMsINC code: MMs02180716

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C12H13NO2/c1-3-10-9-7-11(14)12(15-2)6-8(9)4-5-13-10/h4-7,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3466 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.20821	SlogP: 2.51137	Reactive groups: 0

Topological Properties
Globularity: 0.053723	Sterimol/B1: 2.07569	Sterimol/B2: 3.46006	Sterimol/B3: 3.90283
Sterimol/B4: 6.11595	Sterimol/L: 12.6726

Surface and Volume Properties
Accessible surface: 412.189	Positive charged surface: 297.647	Negative charged surface: 105.03	Volume: 199.75
Hydrophobic surface: 321.722	Hydrophilic surface: 90.467

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.