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MMsINC code: MMs03068126

Type: Ionized
Formula: C₂₄H₂₈NO₄-

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C24H29NO4/c1-4-7-8-16-9-11-20-18(13-16)19(15-23(26)27)24(25-20)17-10-12-21(28-5-2)22(14-17)29-6-3/h9-14,25H,4-8,15H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5633 kcal/mol

Physical Properties
Molecular Weight: 394.491 g/mol	logS: -7.13604	SlogP: 4.26724	Reactive groups: 0

Topological Properties
Globularity: 0.0347907	Sterimol/B1: 2.67037	Sterimol/B2: 4.12997	Sterimol/B3: 4.81073
Sterimol/B4: 7.31138	Sterimol/L: 20.9532

Surface and Volume Properties
Accessible surface: 729.521	Positive charged surface: 491.504	Negative charged surface: 233.495	Volume: 400.625
Hydrophobic surface: 561.676	Hydrophilic surface: 167.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03068125
PUBCHEM-ZINC03745975