MMsINC Database Search


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MMsINC code: MMs01313274

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H14ClNO2/c1-12-9-16(15-7-2-3-8-17(15)20-12)18(21)22-11-13-5-4-6-14(19)10-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6129 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.17073	SlogP: 4.82002	Reactive groups: 0

Topological Properties
Globularity: 0.0567524	Sterimol/B1: 1.98875	Sterimol/B2: 3.68779	Sterimol/B3: 4.80365
Sterimol/B4: 8.51308	Sterimol/L: 16.1576

Surface and Volume Properties
Accessible surface: 561.037	Positive charged surface: 287.045	Negative charged surface: 268.95	Volume: 290.75
Hydrophobic surface: 510.815	Hydrophilic surface: 50.222

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.