MMsINC Database Search


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MMsINC code: MMs00697122

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)\C=C\c2ccc(OCCCC)cc2)cc1OC

InChI:

InChI=1/C21H24ClNO4/c1-4-5-12-27-16-9-6-15(7-10-16)8-11-21(24)23-18-14-19(25-2)17(22)13-20(18)26-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.591 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -5.79032	SlogP: 5.188	Reactive groups: 0

Topological Properties
Globularity: 0.0134365	Sterimol/B1: 2.73695	Sterimol/B2: 3.43807	Sterimol/B3: 5.22119
Sterimol/B4: 6.54844	Sterimol/L: 22.679

Surface and Volume Properties
Accessible surface: 716.718	Positive charged surface: 472.776	Negative charged surface: 243.943	Volume: 373.875
Hydrophobic surface: 633.649	Hydrophilic surface: 83.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.