MMsINC Database Search


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MMsINC code: MMs03337229

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O(CC)c1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C

InChI:

InChI=1/C21H18O/c1-3-22-21-18-11-7-6-9-16(18)14(2)20-17-10-5-4-8-15(17)12-13-19(20)21/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.239 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.87003	SlogP: 5.85332	Reactive groups: 0

Topological Properties
Globularity: 0.0477006	Sterimol/B1: 2.22137	Sterimol/B2: 2.57939	Sterimol/B3: 3.26647
Sterimol/B4: 9.22148	Sterimol/L: 13.6541

Surface and Volume Properties
Accessible surface: 520.481	Positive charged surface: 288.155	Negative charged surface: 205.665	Volume: 295
Hydrophobic surface: 491.181	Hydrophilic surface: 29.3

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.