MMsINC Database Search


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MMsINC code: MMs00025026

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(=O)N(O)C

InChI:

InChI=1/C16H17NO3/c1-17(19)16(18)11-13-7-9-15(10-8-13)20-12-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2118 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.21415	SlogP: 2.92207	Reactive groups: 0

Topological Properties
Globularity: 0.0426804	Sterimol/B1: 2.39786	Sterimol/B2: 3.4526	Sterimol/B3: 3.99608
Sterimol/B4: 5.08372	Sterimol/L: 17.8636

Surface and Volume Properties
Accessible surface: 541.133	Positive charged surface: 338.359	Negative charged surface: 202.773	Volume: 268.875
Hydrophobic surface: 463.108	Hydrophilic surface: 78.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.