MMsINC Database Search


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MMsINC code: MMs02167243

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C15H19NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7,13H,3-4,6,8-10H2,(H,16,17)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0196 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.39332	SlogP: 2.53057	Reactive groups: 0

Topological Properties
Globularity: 0.0436233	Sterimol/B1: 2.48226	Sterimol/B2: 2.80352	Sterimol/B3: 3.36379
Sterimol/B4: 7.48218	Sterimol/L: 15.8338

Surface and Volume Properties
Accessible surface: 505.955	Positive charged surface: 334.276	Negative charged surface: 171.679	Volume: 257.875
Hydrophobic surface: 370.119	Hydrophilic surface: 135.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02167244
MAYBRIDGE-ZINC04325186