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MMsINC code: MMs03070370

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3ccc(OCC)cc3)c2CC(O)=O)cc1

InChI:

InChI=1/C24H27NO4/c1-2-28-17-10-8-16(9-11-17)24-21(15-23(26)27)20-14-19(12-13-22(20)25-24)29-18-6-4-3-5-7-18/h8-14,18,25H,2-7,15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.311 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -5.99994	SlogP: 5.57217	Reactive groups: 0

Topological Properties
Globularity: 0.0320317	Sterimol/B1: 3.35896	Sterimol/B2: 3.58948	Sterimol/B3: 3.66776
Sterimol/B4: 7.38047	Sterimol/L: 19.9148

Surface and Volume Properties
Accessible surface: 684.56	Positive charged surface: 458.942	Negative charged surface: 221.556	Volume: 388.875
Hydrophobic surface: 549.673	Hydrophilic surface: 134.887

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

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

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Ions/Tautomers related molecules

MMs03070371
PUBCHEM-ZINC03752649