MMsINC Database Search


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MMsINC code: MMs02854185

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

OC(=O)C(N)CC1C=CCC=C1

InChI:

InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2-5,7-8H,1,6,10H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7214 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.59184	SlogP: 0.9207	Reactive groups: 0

Topological Properties
Globularity: 0.199542	Sterimol/B1: 2.68426	Sterimol/B2: 2.92372	Sterimol/B3: 3.80036
Sterimol/B4: 4.55284	Sterimol/L: 11.0263

Surface and Volume Properties
Accessible surface: 369.27	Positive charged surface: 258.33	Negative charged surface: 110.94	Volume: 167.375
Hydrophobic surface: 172.517	Hydrophilic surface: 196.753

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.