MMsINC Database Search


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MMsINC code: MMs01782386

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCc3cc(cc(c3)C)C)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C23H24O5/c1-13-8-14(2)10-17(9-13)12-27-20-7-6-18-15(3)19(11-21(24)26-5)23(25)28-22(18)16(20)4/h6-10H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.829 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.32767	SlogP: 4.71286	Reactive groups: 1

Topological Properties
Globularity: 0.0684941	Sterimol/B1: 2.17851	Sterimol/B2: 3.73471	Sterimol/B3: 4.65766
Sterimol/B4: 6.83023	Sterimol/L: 20.3878

Surface and Volume Properties
Accessible surface: 683.828	Positive charged surface: 451.272	Negative charged surface: 232.556	Volume: 371.75
Hydrophobic surface: 600.9	Hydrophilic surface: 82.928

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

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Ions/Tautomers related molecules: no related molecules available.