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MMsINC code: MMs03741980

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C)c1c(OC)c2c(cc1O)C13C([NH+](C2)CC1)CC(OC)C=C3

InChI:

InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/p+1/t11-,15+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2421 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -2.25342	SlogP: 1.0593	Reactive groups: 0

Topological Properties
Globularity: 0.239223	Sterimol/B1: 4.24008	Sterimol/B2: 4.26061	Sterimol/B3: 5.06116
Sterimol/B4: 5.17704	Sterimol/L: 15.5028

Surface and Volume Properties
Accessible surface: 538.233	Positive charged surface: 461.829	Negative charged surface: 76.4045	Volume: 311.125
Hydrophobic surface: 435.638	Hydrophilic surface: 102.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03741979
PUBCHEM-ZINC06453532