MMsINC Database Search


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MMsINC code: MMs00848408

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C(Cc1ccccc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4423 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -2.69786	SlogP: 2.76887	Reactive groups: 0

Topological Properties
Globularity: 0.108301	Sterimol/B1: 2.51329	Sterimol/B2: 3.57754	Sterimol/B3: 3.81173
Sterimol/B4: 8.70218	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 560.824	Positive charged surface: 375.914	Negative charged surface: 184.91	Volume: 294.25
Hydrophobic surface: 447.42	Hydrophilic surface: 113.404

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

MMs00848409
CHEMDIV-ZINC00266823