MMsINC Database Search


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MMsINC code: MMs02677831

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2O)C)ccc1Cl

InChI:

InChI=1/C14H12Cl2N2O2/c1-8-2-5-13(19)12(6-8)18-14(20)17-9-3-4-10(15)11(16)7-9/h2-7,19H,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8904 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.8326	SlogP: 4.65142	Reactive groups: 0

Topological Properties
Globularity: 0.0530874	Sterimol/B1: 2.06523	Sterimol/B2: 2.52637	Sterimol/B3: 4.75689
Sterimol/B4: 7.24942	Sterimol/L: 15.4883

Surface and Volume Properties
Accessible surface: 524.691	Positive charged surface: 257.088	Negative charged surface: 267.603	Volume: 264.5
Hydrophobic surface: 422.322	Hydrophilic surface: 102.369

Pharmacophoric Properties
Hydrogen bond donors: 3	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.