MMsINC Database Search


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MMsINC code: MMs03105570

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCc1ccccc1)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C17H19NO3/c18-16(12-17(19)20)14-6-8-15(9-7-14)21-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12,18H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7918 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.80731	SlogP: 2.87807	Reactive groups: 0

Topological Properties
Globularity: 0.061126	Sterimol/B1: 2.23036	Sterimol/B2: 3.71325	Sterimol/B3: 3.88285
Sterimol/B4: 6.30842	Sterimol/L: 17.8843

Surface and Volume Properties
Accessible surface: 563.262	Positive charged surface: 344.684	Negative charged surface: 218.578	Volume: 287
Hydrophobic surface: 414.509	Hydrophilic surface: 148.753

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.