MMsINC Database Search


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MMsINC code: MMs02882313

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCCNC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C12H17NO2/c1-10-4-6-11(7-5-10)12(14)13-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1872 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.34934	SlogP: 1.76132	Reactive groups: 0

Topological Properties
Globularity: 0.0136972	Sterimol/B1: 2.37799	Sterimol/B2: 2.51213	Sterimol/B3: 2.92084
Sterimol/B4: 4.92034	Sterimol/L: 16.7546

Surface and Volume Properties
Accessible surface: 472.123	Positive charged surface: 336.413	Negative charged surface: 135.71	Volume: 219.25
Hydrophobic surface: 419.078	Hydrophilic surface: 53.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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.