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MMsINC code: MMs03494236

Type: Ionized
Formula: C₁₈H₂₄NO₅+

SMILES:

O(C)c1cc(ccc1OC)CC[NH2+]CC(O)c1cc(O)c(O)cc1

InChI:

InChI=1/C18H23NO5/c1-23-17-6-3-12(9-18(17)24-2)7-8-19-11-16(22)13-4-5-14(20)15(21)10-13/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4701 kcal/mol

Physical Properties
Molecular Weight: 334.392 g/mol	logS: -2.10468	SlogP: 1.04997	Reactive groups: 0

Topological Properties
Globularity: 0.0548477	Sterimol/B1: 2.1749	Sterimol/B2: 2.57756	Sterimol/B3: 4.85585
Sterimol/B4: 7.22933	Sterimol/L: 19.2866

Surface and Volume Properties
Accessible surface: 631.352	Positive charged surface: 480.058	Negative charged surface: 151.295	Volume: 330.5
Hydrophobic surface: 469.168	Hydrophilic surface: 162.184

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03494235
PUBCHEM-ZINC06018616