MMsINC Database Search


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MMsINC code: MMs03043878

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C2NCCc3c2cc2OCCOc2c3)c(OC)cc1OC

InChI:

InChI=1/C19H20ClNO4/c1-22-15-10-16(23-2)14(20)8-13(15)19-12-9-18-17(24-5-6-25-18)7-11(12)3-4-21-19/h7-10,19,21H,3-6H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.743 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.1618	SlogP: 3.45897	Reactive groups: 0

Topological Properties
Globularity: 0.171616	Sterimol/B1: 2.41431	Sterimol/B2: 4.6445	Sterimol/B3: 7.54101
Sterimol/B4: 7.68802	Sterimol/L: 14.1998

Surface and Volume Properties
Accessible surface: 592.476	Positive charged surface: 434.003	Negative charged surface: 158.474	Volume: 326.625
Hydrophobic surface: 550.612	Hydrophilic surface: 41.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03043879
PUBCHEM-ZINC03690825