MMsINC Database Search


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MMsINC code: MMs00916408

Type: Neutral
Formula: C₂₅H₂₂O₂

SMILES:

O=C1c2c(CCC1C(CC(=O)c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C25H22O2/c26-24(20-12-5-2-6-13-20)17-23(18-9-3-1-4-10-18)22-16-15-19-11-7-8-14-21(19)25(22)27/h1-14,22-23H,15-17H2/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9694 kcal/mol

Physical Properties
Molecular Weight: 354.449 g/mol	logS: -5.83046	SlogP: 5.48847	Reactive groups: 0

Topological Properties
Globularity: 0.081807	Sterimol/B1: 2.49827	Sterimol/B2: 3.53028	Sterimol/B3: 4.14358
Sterimol/B4: 9.96149	Sterimol/L: 16.8045

Surface and Volume Properties
Accessible surface: 621.432	Positive charged surface: 356.932	Negative charged surface: 264.5	Volume: 359.25
Hydrophobic surface: 580.61	Hydrophilic surface: 40.822

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

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.