MMsINC Database Search


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MMsINC code: MMs03520201

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1(C=Cc2c3c(CCC13O)c1c(c3c(cc1)cccc3)c2)C

InChI:

InChI=1/C21H18O2/c1-20(22)10-8-14-12-18-15-5-3-2-4-13(15)6-7-16(18)17-9-11-21(20,23)19(14)17/h2-8,10,12,22-23H,9,11H2,1H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.663 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.05019	SlogP: 4.21607	Reactive groups: 0

Topological Properties
Globularity: 0.0634618	Sterimol/B1: 2.02048	Sterimol/B2: 4.43252	Sterimol/B3: 5.02628
Sterimol/B4: 5.44907	Sterimol/L: 15.015

Surface and Volume Properties
Accessible surface: 505.883	Positive charged surface: 287.203	Negative charged surface: 196.625	Volume: 294.25
Hydrophobic surface: 406.676	Hydrophilic surface: 99.207

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.