MMsINC Database Search


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MMsINC code: MMs02675200

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1cc(NC(Oc2ccc(OC)cc2)=O)ccc1C

InChI:

InChI=1/C15H14ClNO3/c1-10-3-4-11(9-14(10)16)17-15(18)20-13-7-5-12(19-2)6-8-13/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8241 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -4.34126	SlogP: 4.26792	Reactive groups: 0

Topological Properties
Globularity: 0.0463974	Sterimol/B1: 2.67896	Sterimol/B2: 3.82151	Sterimol/B3: 4.38991
Sterimol/B4: 5.27546	Sterimol/L: 17.2145

Surface and Volume Properties
Accessible surface: 534.079	Positive charged surface: 308.289	Negative charged surface: 225.79	Volume: 268.5
Hydrophobic surface: 468.665	Hydrophilic surface: 65.414

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.