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MMsINC code: MMs03067244

Type: Ionized
Formula: C₂₄H₂₀NO₃-

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(c1CC(=O)[O-])c(ccc2C)C)c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-15-11-12-16(2)23-22(15)20(14-21(26)27)24(25-23)17-7-6-10-19(13-17)28-18-8-4-3-5-9-18/h3-13,25H,14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8337 kcal/mol

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -6.77838	SlogP: 4.53641	Reactive groups: 0

Topological Properties
Globularity: 0.218098	Sterimol/B1: 2.88466	Sterimol/B2: 4.72465	Sterimol/B3: 6.47306
Sterimol/B4: 6.75419	Sterimol/L: 14.6136

Surface and Volume Properties
Accessible surface: 640.114	Positive charged surface: 343.727	Negative charged surface: 291.919	Volume: 365.125
Hydrophobic surface: 558.249	Hydrophilic surface: 81.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067243
PUBCHEM-ZINC03742306