MMsINC Database Search


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MMsINC code: MMs01039115

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cccc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)c1C

InChI:

InChI=1/C17H12ClNO3/c1-10-12(18)6-4-7-13(10)19-17(21)16-9-14(20)11-5-2-3-8-15(11)22-16/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.458 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.67178	SlogP: 3.74612	Reactive groups: 1

Topological Properties
Globularity: 0.0180384	Sterimol/B1: 2.11095	Sterimol/B2: 2.22637	Sterimol/B3: 3.21932
Sterimol/B4: 6.91329	Sterimol/L: 16.1344

Surface and Volume Properties
Accessible surface: 529.647	Positive charged surface: 254.101	Negative charged surface: 275.547	Volume: 277.625
Hydrophobic surface: 450.896	Hydrophilic surface: 78.751

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.