MMsINC Database Search


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MMsINC code: MMs01463322

Type: Neutral
Formula: C₂₄H₂₀O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)COc1cccc(C)c1C

InChI:

InChI=1/C24H20O5/c1-15-6-5-9-20(16(15)2)27-14-23(26)28-13-18-12-22(25)29-21-11-10-17-7-3-4-8-19(17)24(18)21/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.034 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -7.54575	SlogP: 4.38124	Reactive groups: 1

Topological Properties
Globularity: 0.0113199	Sterimol/B1: 2.55366	Sterimol/B2: 3.01889	Sterimol/B3: 4.44454
Sterimol/B4: 7.60588	Sterimol/L: 19.5055

Surface and Volume Properties
Accessible surface: 661.167	Positive charged surface: 366.066	Negative charged surface: 287.469	Volume: 367
Hydrophobic surface: 553.879	Hydrophilic surface: 107.288

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.