MMsINC Database Search


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MMsINC code: MMs00618048

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(-n2c3c(cc(O)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C17H14ClNO2/c1-10-17(11(2)20)15-9-14(21)7-8-16(15)19(10)13-5-3-12(18)4-6-13/h3-9,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9354 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.39065	SlogP: 4.50052	Reactive groups: 0

Topological Properties
Globularity: 0.0741004	Sterimol/B1: 2.41175	Sterimol/B2: 3.21596	Sterimol/B3: 3.57183
Sterimol/B4: 8.28448	Sterimol/L: 14.4194

Surface and Volume Properties
Accessible surface: 512.305	Positive charged surface: 249.337	Negative charged surface: 257.433	Volume: 278.625
Hydrophobic surface: 423.519	Hydrophilic surface: 88.786

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.