MMsINC Database Search


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MMsINC code: MMs02757732

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1cc(ccc1NC(=O)CC)C

InChI:

InChI=1/C10H13NO2/c1-3-10(13)11-8-5-4-7(2)6-9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1342 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.90807	SlogP: 2.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0339242	Sterimol/B1: 2.5312	Sterimol/B2: 3.04989	Sterimol/B3: 3.11251
Sterimol/B4: 5.21951	Sterimol/L: 13.2792

Surface and Volume Properties
Accessible surface: 398.272	Positive charged surface: 266.212	Negative charged surface: 132.061	Volume: 182.375
Hydrophobic surface: 291.251	Hydrophilic surface: 107.021

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.