MMsINC Database Search


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MMsINC code: MMs01317413

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C14H17NO3/c16-13(15-12-8-4-5-9-12)10-18-14(17)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5524 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.8951	SlogP: 1.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0349072	Sterimol/B1: 3.29944	Sterimol/B2: 3.38232	Sterimol/B3: 3.58831
Sterimol/B4: 4.84961	Sterimol/L: 16.6153

Surface and Volume Properties
Accessible surface: 507.941	Positive charged surface: 326.748	Negative charged surface: 181.193	Volume: 245.75
Hydrophobic surface: 425.793	Hydrophilic surface: 82.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.