MMsINC Database Search


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MMsINC code: MMs00702808

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C23H22O4/c1-4-5-6-16-11-21(24)27-23-14(2)22-19(12-18(16)23)20(13-26-22)15-7-9-17(25-3)10-8-15/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6442 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -8.72962	SlogP: 5.90942	Reactive groups: 0

Topological Properties
Globularity: 0.100972	Sterimol/B1: 2.12595	Sterimol/B2: 2.27075	Sterimol/B3: 5.11049
Sterimol/B4: 10.6404	Sterimol/L: 16.5464

Surface and Volume Properties
Accessible surface: 631.695	Positive charged surface: 408.68	Negative charged surface: 218.963	Volume: 356.875
Hydrophobic surface: 530.808	Hydrophilic surface: 100.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.