MMsINC Database Search


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MMsINC code: MMs01412005

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(cc2)C)C)c(OC)cc1

InChI:

InChI=1/C18H18ClNO4/c1-11-4-6-13(7-5-11)18(22)24-12(2)17(21)20-15-10-14(19)8-9-16(15)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2304 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.34884	SlogP: 3.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0548903	Sterimol/B1: 3.08342	Sterimol/B2: 5.12923	Sterimol/B3: 5.20156
Sterimol/B4: 5.39901	Sterimol/L: 17.7977

Surface and Volume Properties
Accessible surface: 625.41	Positive charged surface: 355.771	Negative charged surface: 269.639	Volume: 321.5
Hydrophobic surface: 534.863	Hydrophilic surface: 90.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.