MMsINC Database Search


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MMsINC code: MMs03522238

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

OC1c2c(-c3c(cccc3)C1O)c(c1c(cccc1)c2C)CO

InChI:

InChI=1/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-14-8-4-5-9-15(14)19(22)20(23)17(11)18/h2-9,19-23H,10H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.777 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.62496	SlogP: 3.84532	Reactive groups: 0

Topological Properties
Globularity: 0.0840509	Sterimol/B1: 2.0038	Sterimol/B2: 2.7848	Sterimol/B3: 4.42185
Sterimol/B4: 8.53454	Sterimol/L: 14.2515

Surface and Volume Properties
Accessible surface: 503.978	Positive charged surface: 308.384	Negative charged surface: 183.004	Volume: 293.375
Hydrophobic surface: 373.106	Hydrophilic surface: 130.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.