MMsINC Database Search


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MMsINC code: MMs02395690

Type: Neutral
Formula: C₁₈H₁₂ClNO₂

SMILES:

Clc1cc(C(=O)\C=C/c2nc3c(cc2)cccc3)c(O)cc1

InChI:

InChI=1/C18H12ClNO2/c19-13-6-9-17(21)15(11-13)18(22)10-8-14-7-5-12-3-1-2-4-16(12)20-14/h1-11,21H/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.675 kcal/mol

Physical Properties
Molecular Weight: 309.752 g/mol	logS: -5.07731	SlogP: 4.4899	Reactive groups: 1

Topological Properties
Globularity: 0.0667177	Sterimol/B1: 2.87974	Sterimol/B2: 3.24484	Sterimol/B3: 3.58103
Sterimol/B4: 6.84435	Sterimol/L: 15.4604

Surface and Volume Properties
Accessible surface: 528.641	Positive charged surface: 258.478	Negative charged surface: 265.831	Volume: 283.375
Hydrophobic surface: 466.399	Hydrophilic surface: 62.242

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.