MMsINC Database Search


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MMsINC code: MMs02339702

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C(=O)C)c1cc2c(cc1)c(CC)c(c1c2cc(OC(=O)C)cc1)CC

InChI:

InChI=1/C22H22O4/c1-5-17-18(6-2)20-10-8-16(26-14(4)24)12-22(20)21-11-15(25-13(3)23)7-9-19(17)21/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.685 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -7.82596	SlogP: 4.96834	Reactive groups: 0

Topological Properties
Globularity: 0.0589901	Sterimol/B1: 2.21229	Sterimol/B2: 2.49741	Sterimol/B3: 4.34472
Sterimol/B4: 10.2495	Sterimol/L: 15.4995

Surface and Volume Properties
Accessible surface: 614.935	Positive charged surface: 349.306	Negative charged surface: 248.05	Volume: 342.625
Hydrophobic surface: 489.81	Hydrophilic surface: 125.125

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.