MMsINC Database Search


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MMsINC code: MMs02857154

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

O(C(=O)\C(=C\c1cc(cc(c1)C)C)\c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H20O2/c1-15-10-16(2)12-17(11-15)13-21(22(23)24-3)20-9-8-18-6-4-5-7-19(18)14-20/h4-14H,1-3H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.35 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -6.87564	SlogP: 5.17024	Reactive groups: 0

Topological Properties
Globularity: 0.140804	Sterimol/B1: 2.22045	Sterimol/B2: 3.65109	Sterimol/B3: 5.6417
Sterimol/B4: 8.96616	Sterimol/L: 13.5776

Surface and Volume Properties
Accessible surface: 571.434	Positive charged surface: 367.8	Negative charged surface: 199.019	Volume: 325.625
Hydrophobic surface: 535.543	Hydrophilic surface: 35.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.