MMsINC Database Search


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MMsINC code: MMs03480164

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)NC)c1cc2CCCc2cc1

InChI:

InChI=1/C11H13NO2/c1-12-11(13)14-10-6-5-8-3-2-4-9(8)7-10/h5-7H,2-4H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.681 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.93328	SlogP: 1.89344	Reactive groups: 0

Topological Properties
Globularity: 0.0562664	Sterimol/B1: 2.43918	Sterimol/B2: 3.33492	Sterimol/B3: 3.46362
Sterimol/B4: 4.90146	Sterimol/L: 13.6931

Surface and Volume Properties
Accessible surface: 416.756	Positive charged surface: 302.081	Negative charged surface: 114.675	Volume: 190.625
Hydrophobic surface: 349.859	Hydrophilic surface: 66.897

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.