MMsINC Database Search


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MMsINC code: MMs00661953

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccc(NC(=O)CCCc2cc(C)c(OC)cc2)cc1C(OCC)=O

InChI:

InChI=1/C21H24ClNO4/c1-4-27-21(25)17-13-16(9-10-18(17)22)23-20(24)7-5-6-15-8-11-19(26-3)14(2)12-15/h8-13H,4-7H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5779 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -5.46756	SlogP: 4.79509	Reactive groups: 0

Topological Properties
Globularity: 0.0650143	Sterimol/B1: 2.55651	Sterimol/B2: 3.59713	Sterimol/B3: 4.55688
Sterimol/B4: 9.78297	Sterimol/L: 19.2703

Surface and Volume Properties
Accessible surface: 707.203	Positive charged surface: 468.518	Negative charged surface: 238.684	Volume: 373.875
Hydrophobic surface: 607.127	Hydrophilic surface: 100.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.