MMsINC Database Search


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MMsINC code: MMs02859180

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O(Cc1c2c(ccc3c2cccc3)c(c2c1cccc2)COC(=O)C)C(=O)C

InChI:

InChI=1/C24H20O4/c1-15(25)27-13-22-19-9-5-6-10-20(19)23(14-28-16(2)26)24-18-8-4-3-7-17(18)11-12-21(22)24/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.584 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -7.7967	SlogP: 5.8052	Reactive groups: 0

Topological Properties
Globularity: 0.112314	Sterimol/B1: 2.04752	Sterimol/B2: 5.23622	Sterimol/B3: 6.12451
Sterimol/B4: 7.14793	Sterimol/L: 15.8868

Surface and Volume Properties
Accessible surface: 627.671	Positive charged surface: 328.501	Negative charged surface: 270.789	Volume: 361.25
Hydrophobic surface: 541.015	Hydrophilic surface: 86.656

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.