MMsINC Database Search


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MMsINC code: MMs02663648

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1cc(NC(=O)C2CC2)ccc1C

InChI:

InChI=1/C11H13NO2/c1-7-2-5-9(6-10(7)13)12-11(14)8-3-4-8/h2,5-6,8,13H,3-4H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9693 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.69435	SlogP: 2.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0438886	Sterimol/B1: 2.84707	Sterimol/B2: 3.25685	Sterimol/B3: 3.92231
Sterimol/B4: 4.17599	Sterimol/L: 13.3288

Surface and Volume Properties
Accessible surface: 417.147	Positive charged surface: 262.179	Negative charged surface: 154.968	Volume: 192.625
Hydrophobic surface: 289.262	Hydrophilic surface: 127.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.