MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00703127

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C23H22O5/c1-15-18-11-12-20(27-13-7-10-17-8-5-4-6-9-17)16(2)22(18)28-23(25)19(15)14-21(24)26-3/h4-12H,13-14H2,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.459 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -5.88565	SlogP: 4.34282	Reactive groups: 1

Topological Properties
Globularity: 0.0400459	Sterimol/B1: 2.04112	Sterimol/B2: 2.105	Sterimol/B3: 5.39625
Sterimol/B4: 6.56402	Sterimol/L: 22.4572

Surface and Volume Properties
Accessible surface: 679.251	Positive charged surface: 427.288	Negative charged surface: 251.963	Volume: 367.625
Hydrophobic surface: 579.942	Hydrophilic surface: 99.309

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.