MMsINC Database Search


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MMsINC code: MMs01578658

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(OCC)=O)c(cc1)C

InChI:

InChI=1/C18H18ClNO4/c1-3-23-18(22)13-5-8-15(9-6-13)24-11-17(21)20-16-10-14(19)7-4-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.673 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.03539	SlogP: 3.84262	Reactive groups: 0

Topological Properties
Globularity: 0.0109327	Sterimol/B1: 2.63131	Sterimol/B2: 2.74279	Sterimol/B3: 3.08488
Sterimol/B4: 6.96892	Sterimol/L: 20.3502

Surface and Volume Properties
Accessible surface: 630.937	Positive charged surface: 352.638	Negative charged surface: 278.299	Volume: 320.625
Hydrophobic surface: 523.937	Hydrophilic surface: 107

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.