MMsINC Database Search


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MMsINC code: MMs02285684

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)\C=N\CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14/h3-8,11-12H,9-10H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.853 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.15018	SlogP: 4.01877	Reactive groups: 0

Topological Properties
Globularity: 0.0204768	Sterimol/B1: 2.09476	Sterimol/B2: 2.66563	Sterimol/B3: 3.02121
Sterimol/B4: 7.43113	Sterimol/L: 19.4002

Surface and Volume Properties
Accessible surface: 588.744	Positive charged surface: 386.28	Negative charged surface: 202.464	Volume: 297.25
Hydrophobic surface: 552.726	Hydrophilic surface: 36.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.