MMsINC Database Search


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MMsINC code: MMs03507726

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

OC1CCC(c2c1cc1c3c4c(ccc23)cccc4cc1)C

InChI:

InChI=1/C21H18O/c1-12-5-10-18(22)17-11-15-7-6-13-3-2-4-14-8-9-16(19(12)17)21(15)20(13)14/h2-4,6-9,11-12,18,22H,5,10H2,1H3/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8658 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.65712	SlogP: 5.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0483267	Sterimol/B1: 2.38325	Sterimol/B2: 2.51951	Sterimol/B3: 4.42547
Sterimol/B4: 7.50624	Sterimol/L: 14.0625

Surface and Volume Properties
Accessible surface: 492.594	Positive charged surface: 292.159	Negative charged surface: 170.141	Volume: 288
Hydrophobic surface: 430.362	Hydrophilic surface: 62.232

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

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Ions/Tautomers related molecules: no related molecules available.