MMsINC Database Search


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MMsINC code: MMs01247334

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-6-5-9-15(12(11)2)19-16(20)10-22-17(21)13-7-3-4-8-14(13)18/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)=96.4204 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.13172	SlogP: 3.75234	Reactive groups: 0

Topological Properties
Globularity: 0.0144546	Sterimol/B1: 2.16815	Sterimol/B2: 3.30538	Sterimol/B3: 4.65696
Sterimol/B4: 4.90959	Sterimol/L: 17.7951

Surface and Volume Properties
Accessible surface: 562.537	Positive charged surface: 303.313	Negative charged surface: 259.224	Volume: 294.625
Hydrophobic surface: 495.686	Hydrophilic surface: 66.851

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.