MMsINC Database Search


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MMsINC code: MMs02698085

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1cc(NC(=O)C)c(cc1)C

InChI:

InChI=1/C17H16ClNO3/c1-11-6-7-14(9-16(11)19-12(2)20)17(21)22-10-13-4-3-5-15(18)8-13/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7881 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.63872	SlogP: 4.23022	Reactive groups: 0

Topological Properties
Globularity: 0.0446166	Sterimol/B1: 2.35257	Sterimol/B2: 3.6867	Sterimol/B3: 4.63147
Sterimol/B4: 7.15288	Sterimol/L: 17.2113

Surface and Volume Properties
Accessible surface: 580.178	Positive charged surface: 305.355	Negative charged surface: 274.823	Volume: 294.5
Hydrophobic surface: 495.023	Hydrophilic surface: 85.155

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.