MMsINC Database Search


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MMsINC code: MMs02099985

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)C=2COc3c(C=2)cc(OC)cc3)cc1

InChI:

InChI=1/C17H14ClNO3/c1-21-15-6-7-16-11(9-15)8-12(10-22-16)17(20)19-14-4-2-13(18)3-5-14/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.07 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.85417	SlogP: 3.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0176444	Sterimol/B1: 2.38091	Sterimol/B2: 2.96437	Sterimol/B3: 3.15164
Sterimol/B4: 4.84647	Sterimol/L: 19.3792

Surface and Volume Properties
Accessible surface: 550.428	Positive charged surface: 311.793	Negative charged surface: 238.636	Volume: 282.875
Hydrophobic surface: 480.616	Hydrophilic surface: 69.812

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.