MMsINC Database Search


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MMsINC code: MMs02698024

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O(Cc1ccc(cc1)C(Oc1ccccc1)=O)c1cc(ccc1C)C

InChI:

InChI=1/C22H20O3/c1-16-8-9-17(2)21(14-16)24-15-18-10-12-19(13-11-18)22(23)25-20-6-4-3-5-7-20/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.701 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -5.95161	SlogP: 5.36804	Reactive groups: 0

Topological Properties
Globularity: 0.0281272	Sterimol/B1: 2.32282	Sterimol/B2: 3.03541	Sterimol/B3: 4.36648
Sterimol/B4: 7.16914	Sterimol/L: 20.3725

Surface and Volume Properties
Accessible surface: 639.209	Positive charged surface: 371.066	Negative charged surface: 268.142	Volume: 338.25
Hydrophobic surface: 604.042	Hydrophilic surface: 35.167

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.