MMsINC Database Search


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MMsINC code: MMs02846952

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

OC1c2c(-c3c(cccc3)C1O)c(c1c(cccc1)c2CO)C

InChI:

InChI=1/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-17(11)14-8-4-5-9-15(14)19(22)20(18)23/h2-9,19-23H,10H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.234 kcal/mol

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

Topological Properties
Globularity: 0.114423	Sterimol/B1: 2.20452	Sterimol/B2: 3.4056	Sterimol/B3: 4.28946
Sterimol/B4: 7.93248	Sterimol/L: 14.2194

Surface and Volume Properties
Accessible surface: 512.926	Positive charged surface: 313.091	Negative charged surface: 185.243	Volume: 293.875
Hydrophobic surface: 381.917	Hydrophilic surface: 131.009

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.