MMsINC Database Search


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MMsINC code: MMs01563942

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)c2ccc(cc2)C)C)=O)c(OC)cc1N

InChI:

InChI=1/C18H18ClNO4/c1-10-4-6-12(7-5-10)17(21)11(2)24-18(22)13-8-14(19)15(20)9-16(13)23-3/h4-9,11H,20H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.803 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.17254	SlogP: 3.66742	Reactive groups: 0

Topological Properties
Globularity: 0.0390177	Sterimol/B1: 2.52305	Sterimol/B2: 4.88621	Sterimol/B3: 4.9643
Sterimol/B4: 6.29615	Sterimol/L: 18.2322

Surface and Volume Properties
Accessible surface: 606.705	Positive charged surface: 355.98	Negative charged surface: 250.726	Volume: 319.25
Hydrophobic surface: 472.35	Hydrophilic surface: 134.355

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.