MMsINC Database Search


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MMsINC code: MMs03043859

Type: Ionized
Formula: C₁₇H₁₉ClNO₄+

SMILES:

Clc1cc(C2[NH2+]CCc3c2cc(O)c(O)c3)c(OC)cc1OC

InChI:

InChI=1/C17H18ClNO4/c1-22-15-8-16(23-2)12(18)6-11(15)17-10-7-14(21)13(20)5-9(10)3-4-19-17/h5-8,17,19-21H,3-4H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6495 kcal/mol

Physical Properties
Molecular Weight: 336.795 g/mol	logS: -3.16391	SlogP: 2.07277	Reactive groups: 0

Topological Properties
Globularity: 0.167957	Sterimol/B1: 2.25328	Sterimol/B2: 3.17366	Sterimol/B3: 7.00183
Sterimol/B4: 7.18849	Sterimol/L: 14.4745

Surface and Volume Properties
Accessible surface: 561.636	Positive charged surface: 404.988	Negative charged surface: 156.648	Volume: 308.75
Hydrophobic surface: 436.066	Hydrophilic surface: 125.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03043858
PUBCHEM-ZINC03690812