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MMsINC code: MMs03067363

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C25H23NO3/c1-2-18-9-6-10-21-22(15-23(27)28)25(26-24(18)21)19-11-13-20(14-12-19)29-16-17-7-4-3-5-8-17/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)=87.1422 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.5948	SlogP: 5.86974	Reactive groups: 0

Topological Properties
Globularity: 0.0407549	Sterimol/B1: 2.3454	Sterimol/B2: 2.56769	Sterimol/B3: 4.61741
Sterimol/B4: 9.03419	Sterimol/L: 20.0628

Surface and Volume Properties
Accessible surface: 690.255	Positive charged surface: 399.066	Negative charged surface: 287.664	Volume: 385.125
Hydrophobic surface: 565.39	Hydrophilic surface: 124.865

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

MMs03067364
PUBCHEM-ZINC03742441