MMsINC Database Search


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MMsINC code: MMs03504907

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1(c2c(CCC1O)cc1c3c4c(ccc23)cccc4cc1)C

InChI:

InChI=1/C21H18O2/c1-21(23)17(22)10-8-15-11-14-6-5-12-3-2-4-13-7-9-16(20(15)21)19(14)18(12)13/h2-7,9,11,17,22-23H,8,10H2,1H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.754 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.75135	SlogP: 4.41007	Reactive groups: 0

Topological Properties
Globularity: 0.0558866	Sterimol/B1: 2.39835	Sterimol/B2: 2.86562	Sterimol/B3: 4.44091
Sterimol/B4: 7.24385	Sterimol/L: 13.9181

Surface and Volume Properties
Accessible surface: 496.603	Positive charged surface: 290.866	Negative charged surface: 173.347	Volume: 297.25
Hydrophobic surface: 414.699	Hydrophilic surface: 81.904

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.