MMsINC Database Search


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MMsINC code: MMs00856104

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

o1c2c(cc(OCc3ccccc3)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1767 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -7.75261	SlogP: 6.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0365985	Sterimol/B1: 2.46875	Sterimol/B2: 2.62178	Sterimol/B3: 4.72634
Sterimol/B4: 9.62442	Sterimol/L: 19.7499

Surface and Volume Properties
Accessible surface: 670.189	Positive charged surface: 381.709	Negative charged surface: 282.727	Volume: 363.125
Hydrophobic surface: 600.885	Hydrophilic surface: 69.304

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.