MMsINC Database Search


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MMsINC code: MMs02648585

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(CNC(C)c1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-9(12(14)15)8-13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4513 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.53212	SlogP: 2.1534	Reactive groups: 0

Topological Properties
Globularity: 0.121917	Sterimol/B1: 2.89939	Sterimol/B2: 3.15474	Sterimol/B3: 3.78271
Sterimol/B4: 4.80756	Sterimol/L: 14.1162

Surface and Volume Properties
Accessible surface: 444.514	Positive charged surface: 271.873	Negative charged surface: 172.64	Volume: 217.5
Hydrophobic surface: 313.275	Hydrophilic surface: 131.239

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

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.