MMsINC Database Search


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MMsINC code: MMs00259083

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O(C(=O)c1ccccc1-c1ccccc1)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H20O3/c28-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-30-27(29)25-14-8-7-13-24(25)22-11-5-2-6-12-22/h1-18H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.121 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -8.71862	SlogP: 6.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0134518	Sterimol/B1: 3.14175	Sterimol/B2: 3.52159	Sterimol/B3: 5.29555
Sterimol/B4: 6.84014	Sterimol/L: 20.3506

Surface and Volume Properties
Accessible surface: 698.593	Positive charged surface: 361.927	Negative charged surface: 322.342	Volume: 389.25
Hydrophobic surface: 644.965	Hydrophilic surface: 53.628

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.