MMsINC Database Search


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MMsINC code: MMs00853867

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1682 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.43065	SlogP: 2.7142	Reactive groups: 0

Topological Properties
Globularity: 0.0158398	Sterimol/B1: 2.37686	Sterimol/B2: 2.50162	Sterimol/B3: 3.38617
Sterimol/B4: 4.8446	Sterimol/L: 14.2704

Surface and Volume Properties
Accessible surface: 419.852	Positive charged surface: 265.74	Negative charged surface: 148.698	Volume: 205.75
Hydrophobic surface: 352.342	Hydrophilic surface: 67.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.