MMsINC Database Search


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MMsINC code: MMs02178271

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O(C(C(=O)c1c2c3c(CCc3ccc2)cc1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C27H20O3/c28-25(23-17-16-19-15-14-18-12-7-13-22(23)24(18)19)26(20-8-3-1-4-9-20)30-27(29)21-10-5-2-6-11-21/h1-13,16-17,26H,14-15H2/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.375 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -8.35744	SlogP: 5.81484	Reactive groups: 0

Topological Properties
Globularity: 0.126794	Sterimol/B1: 2.43437	Sterimol/B2: 3.11215	Sterimol/B3: 5.84794
Sterimol/B4: 8.82142	Sterimol/L: 17.8813

Surface and Volume Properties
Accessible surface: 667.36	Positive charged surface: 363.452	Negative charged surface: 293.607	Volume: 385.375
Hydrophobic surface: 620.514	Hydrophilic surface: 46.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.