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MMsINC code: MMs02157956

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1CCN(CC1)Cc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0747 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.92954	SlogP: 1.5718	Reactive groups: 0

Topological Properties
Globularity: 0.101385	Sterimol/B1: 2.56107	Sterimol/B2: 3.25323	Sterimol/B3: 4.13827
Sterimol/B4: 6.13049	Sterimol/L: 14.5929

Surface and Volume Properties
Accessible surface: 475.001	Positive charged surface: 372.594	Negative charged surface: 102.408	Volume: 234.125
Hydrophobic surface: 412.699	Hydrophilic surface: 62.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02157957
MAYBRIDGE-ZINC01607027