MMsINC Database Search


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MMsINC code: MMs03176074

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

OCC12c3c(C(c4c1cccc4)c1c2cccc1)cccc3

InChI:

InChI=1/C21H16O/c22-13-21-17-10-4-1-7-14(17)20(15-8-2-5-11-18(15)21)16-9-3-6-12-19(16)21/h1-12,20,22H,13H2/t20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.536 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -4.97013	SlogP: 3.8203	Reactive groups: 0

Topological Properties
Globularity: 0.786052	Sterimol/B1: 4.23091	Sterimol/B2: 5.20819	Sterimol/B3: 5.51674
Sterimol/B4: 5.58911	Sterimol/L: 10.4247

Surface and Volume Properties
Accessible surface: 499.55	Positive charged surface: 280.853	Negative charged surface: 218.697	Volume: 283.375
Hydrophobic surface: 462.838	Hydrophilic surface: 36.712

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

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Ions/Tautomers related molecules: no related molecules available.