MMsINC Database Search


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MMsINC code: MMs00796640

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OCC)C1CC(=O)Nc2c1cc1OCOc1c2

InChI:

InChI=1/C18H16ClNO4/c1-2-22-15-4-3-10(5-13(15)19)11-7-18(21)20-14-8-17-16(6-12(11)14)23-9-24-17/h3-6,8,11H,2,7,9H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3848 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -4.3622	SlogP: 3.9415	Reactive groups: 0

Topological Properties
Globularity: 0.129563	Sterimol/B1: 3.93531	Sterimol/B2: 4.2468	Sterimol/B3: 4.74724
Sterimol/B4: 7.00042	Sterimol/L: 15.7103

Surface and Volume Properties
Accessible surface: 561.635	Positive charged surface: 336.018	Negative charged surface: 225.617	Volume: 301.625
Hydrophobic surface: 420.331	Hydrophilic surface: 141.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.