MMsINC Database Search


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MMsINC code: MMs00593634

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(OC)=O

InChI:

InChI=1/C18H14ClNO2/c1-11-3-8-16-14(9-11)15(18(21)22-2)10-17(20-16)12-4-6-13(19)7-5-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6211 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.95854	SlogP: 4.65022	Reactive groups: 0

Topological Properties
Globularity: 0.00743228	Sterimol/B1: 2.37979	Sterimol/B2: 2.51211	Sterimol/B3: 3.58996
Sterimol/B4: 8.54345	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 555.608	Positive charged surface: 294.739	Negative charged surface: 249.685	Volume: 291.375
Hydrophobic surface: 505.354	Hydrophilic surface: 50.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.