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MMsINC code: MMs03542713

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

OC(=O)C(C(Cc1ccccc1)c1ccc(cc1)-c1ccccc1)C(O)=O

InChI:

InChI=1/C23H20O4/c24-22(25)21(23(26)27)20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20-21H,15H2,(H,24,25)(H,26,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2392 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.61183	SlogP: 4.46527	Reactive groups: 0

Topological Properties
Globularity: 0.136001	Sterimol/B1: 2.5113	Sterimol/B2: 3.508	Sterimol/B3: 3.76577
Sterimol/B4: 9.72925	Sterimol/L: 15.817

Surface and Volume Properties
Accessible surface: 599.09	Positive charged surface: 328.774	Negative charged surface: 260.797	Volume: 349.875
Hydrophobic surface: 446.522	Hydrophilic surface: 152.568

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03542714
PUBCHEM-ZINC06096607