MMsINC Database Search


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MMsINC code: MMs02804836

Type: Neutral
Formula: C₂₄H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CN1C(=C(OC1=O)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H20ClNO4/c1-28-20-10-6-17(7-11-20)22-23(18-8-12-21(29-2)13-9-18)30-24(27)26(22)15-16-4-3-5-19(25)14-16/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.376 kcal/mol

Physical Properties
Molecular Weight: 421.88 g/mol	logS: -6.97866	SlogP: 6.1018	Reactive groups: 0

Topological Properties
Globularity: 0.146436	Sterimol/B1: 2.46177	Sterimol/B2: 4.07951	Sterimol/B3: 5.23517
Sterimol/B4: 10.9613	Sterimol/L: 16.2706

Surface and Volume Properties
Accessible surface: 668.506	Positive charged surface: 411.822	Negative charged surface: 256.684	Volume: 392.875
Hydrophobic surface: 584.735	Hydrophilic surface: 83.771

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.