MMsINC Database Search


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MMsINC code: MMs00699550

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OCCOC)=O)cc1

InChI:

InChI=1/C18H18ClNO5/c1-23-10-11-24-18(22)13-2-6-15(7-3-13)20-17(21)12-25-16-8-4-14(19)5-9-16/h2-9H,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4946 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.69035	SlogP: 3.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0193681	Sterimol/B1: 2.17779	Sterimol/B2: 2.42136	Sterimol/B3: 3.98485
Sterimol/B4: 6.15665	Sterimol/L: 23.0383

Surface and Volume Properties
Accessible surface: 659.901	Positive charged surface: 403.193	Negative charged surface: 256.708	Volume: 330.625
Hydrophobic surface: 560.563	Hydrophilic surface: 99.338

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.