MMsINC Database Search


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MMsINC code: MMs03524308

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1c2c3CCc4c3c(ccc4C)cc2-c2c(cccc2)C1O

InChI:

InChI=1/C21H18O2/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20(22)21(23)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-23H,8-9H2,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.02 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.69974	SlogP: 4.18516	Reactive groups: 0

Topological Properties
Globularity: 0.0365472	Sterimol/B1: 3.15784	Sterimol/B2: 3.47356	Sterimol/B3: 4.52177
Sterimol/B4: 5.62895	Sterimol/L: 15.28

Surface and Volume Properties
Accessible surface: 514.965	Positive charged surface: 316.008	Negative charged surface: 180.316	Volume: 297.5
Hydrophobic surface: 444.246	Hydrophilic surface: 70.719

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.