MMsINC Database Search


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MMsINC code: MMs01411710

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1cc(OC)c(C)c(OC)c1

InChI:

InChI=1/C20H22ClNO5/c1-13-17(25-2)10-15(11-18(13)26-3)20(24)27-12-19(23)22-9-8-14-4-6-16(21)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0692 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -4.76407	SlogP: 3.18129	Reactive groups: 0

Topological Properties
Globularity: 0.022393	Sterimol/B1: 3.61456	Sterimol/B2: 3.62416	Sterimol/B3: 4.35617
Sterimol/B4: 6.21832	Sterimol/L: 21.602

Surface and Volume Properties
Accessible surface: 700.952	Positive charged surface: 461.936	Negative charged surface: 239.016	Volume: 365.5
Hydrophobic surface: 604.466	Hydrophilic surface: 96.486

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.