MMsINC Database Search


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MMsINC code: MMs02219932

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NCCC(=O)C)cc1)CC

InChI:

InChI=1/C13H17NO3/c1-3-17-13(16)11-4-6-12(7-5-11)14-9-8-10(2)15/h4-7,14H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.426 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.11091	SlogP: 2.2543	Reactive groups: 1

Topological Properties
Globularity: 0.0120257	Sterimol/B1: 2.13604	Sterimol/B2: 2.37495	Sterimol/B3: 2.37705
Sterimol/B4: 6.40884	Sterimol/L: 17.3605

Surface and Volume Properties
Accessible surface: 503.745	Positive charged surface: 330.077	Negative charged surface: 173.668	Volume: 239.375
Hydrophobic surface: 386.556	Hydrophilic surface: 117.189

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.