MMsINC Database Search


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MMsINC code: MMs01578581

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)COc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H18ClNO4/c1-2-23-18(22)14-6-8-16(9-7-14)24-12-17(21)20-11-13-4-3-5-15(19)10-13/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8557 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.81896	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0272711	Sterimol/B1: 1.969	Sterimol/B2: 3.66405	Sterimol/B3: 4.69216
Sterimol/B4: 7.71462	Sterimol/L: 19.7686

Surface and Volume Properties
Accessible surface: 640.315	Positive charged surface: 365.405	Negative charged surface: 274.91	Volume: 323.375
Hydrophobic surface: 514.707	Hydrophilic surface: 125.608

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.