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MMsINC code: MMs03070302

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O

InChI:

InChI=1/C24H21NO3/c1-16-10-11-22-20(12-16)21(14-23(26)27)24(25-22)18-8-5-9-19(13-18)28-15-17-6-3-2-4-7-17/h2-13,25H,14-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.366 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.39303	SlogP: 5.61579	Reactive groups: 0

Topological Properties
Globularity: 0.0450942	Sterimol/B1: 3.31245	Sterimol/B2: 3.44014	Sterimol/B3: 4.13378
Sterimol/B4: 7.85297	Sterimol/L: 19.4998

Surface and Volume Properties
Accessible surface: 665.955	Positive charged surface: 379.943	Negative charged surface: 282.074	Volume: 363.5
Hydrophobic surface: 552.472	Hydrophilic surface: 113.483

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

MMs03070303
PUBCHEM-ZINC03752566