MMsINC Database Search


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MMsINC code: MMs00045009

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(CC1)C=O

InChI:

InChI=1/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.146 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -1.84325	SlogP: 2.5005	Reactive groups: 1

Topological Properties
Globularity: 0.0833482	Sterimol/B1: 2.59948	Sterimol/B2: 3.31353	Sterimol/B3: 3.81944
Sterimol/B4: 5.32183	Sterimol/L: 15.3411

Surface and Volume Properties
Accessible surface: 493.933	Positive charged surface: 330.048	Negative charged surface: 163.886	Volume: 245.5
Hydrophobic surface: 398.189	Hydrophilic surface: 95.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.