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MMsINC code: MMs00870833

Type: Ionized
Formula: C₂₃H₁₉O₅-

SMILES:

O1c2c(cc3c(occ3-c3ccc(cc3)C)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C23H20O5/c1-12-4-6-15(7-5-12)19-11-27-21-14(3)22-17(10-18(19)21)13(2)16(23(26)28-22)8-9-20(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8786 kcal/mol

Physical Properties
Molecular Weight: 375.4 g/mol	logS: -7.63722	SlogP: 3.93924	Reactive groups: 0

Topological Properties
Globularity: 0.0349982	Sterimol/B1: 2.4776	Sterimol/B2: 2.93396	Sterimol/B3: 3.21353
Sterimol/B4: 9.16255	Sterimol/L: 17.5396

Surface and Volume Properties
Accessible surface: 636.204	Positive charged surface: 349.579	Negative charged surface: 282.772	Volume: 356.875
Hydrophobic surface: 482.831	Hydrophilic surface: 153.373

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

MMs00870832
CHEMDIV-ZINC02117501