MMsINC Database Search


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MMsINC code: MMs02676483

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1CO

InChI:

InChI=1/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7345 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.85168	SlogP: 2.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0868941	Sterimol/B1: 3.32039	Sterimol/B2: 3.82491	Sterimol/B3: 4.0476
Sterimol/B4: 5.29387	Sterimol/L: 14.1263

Surface and Volume Properties
Accessible surface: 484.014	Positive charged surface: 349.449	Negative charged surface: 134.565	Volume: 233.75
Hydrophobic surface: 411.549	Hydrophilic surface: 72.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.