MMsINC Database Search


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MMsINC code: MMs01608261

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C21H20ClNO4/c1-2-5-14-10-21(25)27-19-11-16(8-9-17(14)19)26-13-20(24)23-12-15-6-3-4-7-18(15)22/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9965 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -6.85698	SlogP: 4.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0309604	Sterimol/B1: 2.03219	Sterimol/B2: 3.28437	Sterimol/B3: 4.99696
Sterimol/B4: 8.55222	Sterimol/L: 18.7777

Surface and Volume Properties
Accessible surface: 661.199	Positive charged surface: 363.55	Negative charged surface: 297.649	Volume: 357.875
Hydrophobic surface: 513.346	Hydrophilic surface: 147.853

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.