MMsINC Database Search


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MMsINC code: MMs02998880

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O(C(=O)c1ccc2c(cccc2)c1-c1c2c(ccc1C(OC)=O)cccc2)CC

InChI:

InChI=1/C25H20O4/c1-3-29-25(27)21-15-13-17-9-5-7-11-19(17)23(21)22-18-10-6-4-8-16(18)12-14-20(22)24(26)28-2/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.337 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -8.65769	SlogP: 5.6233	Reactive groups: 0

Topological Properties
Globularity: 0.61761	Sterimol/B1: 3.89257	Sterimol/B2: 4.2024	Sterimol/B3: 7.76738
Sterimol/B4: 8.32628	Sterimol/L: 14.5457

Surface and Volume Properties
Accessible surface: 642.107	Positive charged surface: 412.518	Negative charged surface: 221.886	Volume: 373.125
Hydrophobic surface: 590.984	Hydrophilic surface: 51.123

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.