MMsINC Database Search


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MMsINC code: MMs02576560

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(ccc2)C)C)ccc1OC

InChI:

InChI=1/C18H18ClNO4/c1-11-5-4-6-13(9-11)18(22)24-12(2)17(21)20-14-7-8-16(23-3)15(19)10-14/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2567 kcal/mol

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

Topological Properties
Globularity: 0.0285683	Sterimol/B1: 2.4621	Sterimol/B2: 3.94026	Sterimol/B3: 4.18366
Sterimol/B4: 5.36633	Sterimol/L: 19.0446

Surface and Volume Properties
Accessible surface: 618.694	Positive charged surface: 355.093	Negative charged surface: 263.601	Volume: 320.125
Hydrophobic surface: 526.536	Hydrophilic surface: 92.158

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.