MMsINC Database Search


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MMsINC code: MMs03523367

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1c2c(c3c(cc2C)c2c(cc3C)cccc2)C=CC1O

InChI:

InChI=1/C20H18O2/c1-11-9-13-5-3-4-6-14(13)16-10-12(2)19-15(18(11)16)7-8-17(21)20(19)22/h3-10,17,20-22H,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.958 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.28518	SlogP: 4.12644	Reactive groups: 0

Topological Properties
Globularity: 0.0516296	Sterimol/B1: 2.1494	Sterimol/B2: 2.92228	Sterimol/B3: 3.64604
Sterimol/B4: 8.41986	Sterimol/L: 14.2352

Surface and Volume Properties
Accessible surface: 501.877	Positive charged surface: 292.771	Negative charged surface: 189.931	Volume: 287.25
Hydrophobic surface: 403.885	Hydrophilic surface: 97.992

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.