MMsINC Database Search


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MMsINC code: MMs02879433

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(=O)CNCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5274 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.13898	SlogP: 1.9646	Reactive groups: 0

Topological Properties
Globularity: 0.0166067	Sterimol/B1: 2.40796	Sterimol/B2: 2.50339	Sterimol/B3: 3.82121
Sterimol/B4: 3.969	Sterimol/L: 16.7523

Surface and Volume Properties
Accessible surface: 465.536	Positive charged surface: 319.369	Negative charged surface: 146.167	Volume: 216.375
Hydrophobic surface: 338.361	Hydrophilic surface: 127.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.