MMsINC Database Search


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MMsINC code: MMs02489624

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

Oc1ccc(cc1)C1NC(=O)C2CC1CC2

InChI:

InChI=1/C13H15NO2/c15-11-5-3-8(4-6-11)12-9-1-2-10(7-9)13(16)14-12/h3-6,9-10,12,15H,1-2,7H2,(H,14,16)/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5666 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.90486	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.175721	Sterimol/B1: 2.90293	Sterimol/B2: 3.56753	Sterimol/B3: 4.23087
Sterimol/B4: 4.83669	Sterimol/L: 12.2679

Surface and Volume Properties
Accessible surface: 403.284	Positive charged surface: 263.167	Negative charged surface: 140.117	Volume: 210.25
Hydrophobic surface: 291.034	Hydrophilic surface: 112.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.