MMsINC Database Search


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MMsINC code: MMs02427979

Type: Tautomer
Formula: C₂₄H₂₀O₄

SMILES:

O(C(=O)c1ccccc1-c1ccccc1C(=O)\C=C(/O)\c1ccc(cc1)C)C

InChI:

InChI=1/C24H20O4/c1-16-11-13-17(14-12-16)22(25)15-23(26)20-9-5-3-7-18(20)19-8-4-6-10-21(19)24(27)28-2/h3-15,25H,1-2H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.039 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -6.91962	SlogP: 5.23042	Reactive groups: 1

Topological Properties
Globularity: 0.142306	Sterimol/B1: 4.59343	Sterimol/B2: 4.78642	Sterimol/B3: 5.78136
Sterimol/B4: 6.09591	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 631.886	Positive charged surface: 380.872	Negative charged surface: 250.066	Volume: 362.875
Hydrophobic surface: 587.57	Hydrophilic surface: 44.316

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

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Parent related molecule:

MMs02427978
NCID-ZINC05012281