MMsINC Database Search


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MMsINC code: MMs02135074

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(c1ccccc1C(=O)N)C1CCC1

InChI:

InChI=1/C11H13NO2/c12-11(13)9-6-1-2-7-10(9)14-8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7718 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.44153	SlogP: 1.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0674499	Sterimol/B1: 3.07052	Sterimol/B2: 3.22654	Sterimol/B3: 3.2864
Sterimol/B4: 6.50565	Sterimol/L: 11.3201

Surface and Volume Properties
Accessible surface: 398.175	Positive charged surface: 137.381	Negative charged surface: 98.3299	Volume: 190.625
Hydrophobic surface: 302.871	Hydrophilic surface: 95.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.