MMsINC Database Search


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MMsINC code: MMs00165666

Type: Neutral
Formula: C₂₁H₁₈ClNO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC(=O)N1CCOCC1

InChI:

InChI=1/C21H18ClNO5/c22-17-10-16-15(14-4-2-1-3-5-14)11-21(25)28-18(16)12-19(17)27-13-20(24)23-6-8-26-9-7-23/h1-5,10-12H,6-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.434 kcal/mol

Physical Properties
Molecular Weight: 399.83 g/mol	logS: -5.69122	SlogP: 2.74559	Reactive groups: 0

Topological Properties
Globularity: 0.0293616	Sterimol/B1: 3.3153	Sterimol/B2: 3.60605	Sterimol/B3: 3.94683
Sterimol/B4: 7.42728	Sterimol/L: 19.2431

Surface and Volume Properties
Accessible surface: 643.652	Positive charged surface: 379.644	Negative charged surface: 264.007	Volume: 352.125
Hydrophobic surface: 526.05	Hydrophilic surface: 117.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.