MMsINC Database Search


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MMsINC code: MMs00864789

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccccc1-n1c2c(cc(OCC(OCC)=O)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C21H20ClNO4/c1-4-26-20(25)12-27-15-9-10-18-16(11-15)21(14(3)24)13(2)23(18)19-8-6-5-7-17(19)22/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.653 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.53836	SlogP: 4.73682	Reactive groups: 1

Topological Properties
Globularity: 0.0418166	Sterimol/B1: 3.75344	Sterimol/B2: 4.56576	Sterimol/B3: 4.7624
Sterimol/B4: 7.59718	Sterimol/L: 18.0803

Surface and Volume Properties
Accessible surface: 664.039	Positive charged surface: 373.606	Negative charged surface: 285.868	Volume: 361.125
Hydrophobic surface: 551.341	Hydrophilic surface: 112.698

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.