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MMsINC code: MMs03070218

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C25H23NO4/c1-2-29-18-12-13-22-20(14-18)21(15-24(27)28)25(26-22)19-10-6-7-11-23(19)30-16-17-8-4-3-5-9-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8279 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.2967	SlogP: 5.70607	Reactive groups: 0

Topological Properties
Globularity: 0.178923	Sterimol/B1: 5.11984	Sterimol/B2: 5.30771	Sterimol/B3: 6.52708
Sterimol/B4: 7.4035	Sterimol/L: 16.7131

Surface and Volume Properties
Accessible surface: 708.746	Positive charged surface: 433.166	Negative charged surface: 271.775	Volume: 393.5
Hydrophobic surface: 568.774	Hydrophilic surface: 139.972

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

MMs03070219
PUBCHEM-ZINC03752451