MMsINC Database Search


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MMsINC code: MMs00924162

Type: Ionized
Formula: C₂₀H₂₁O₅-

SMILES:

O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C20H22O5/c1-10-12(6-7-16(21)22)19(23)25-18-11(2)17-14(8-13(10)18)15(9-24-17)20(3,4)5/h8-9H,6-7H2,1-5H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9831 kcal/mol

Physical Properties
Molecular Weight: 341.383 g/mol	logS: -6.44305	SlogP: 3.26132	Reactive groups: 0

Topological Properties
Globularity: 0.0560738	Sterimol/B1: 2.43719	Sterimol/B2: 3.25546	Sterimol/B3: 4.03997
Sterimol/B4: 7.9867	Sterimol/L: 16.209

Surface and Volume Properties
Accessible surface: 578.319	Positive charged surface: 338.158	Negative charged surface: 236.77	Volume: 330.375
Hydrophobic surface: 382.82	Hydrophilic surface: 195.499

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:

MMs00924161
CHEMDIV-ZINC04045840