MMsINC Database Search


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MMsINC code: MMs03524324

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

OC1C=Cc2c(ccc3c4c5c(CC4O)c(ccc5cc23)C)C1O

InChI:

InChI=1/C21H18O3/c1-10-2-3-11-8-16-12-6-7-17(22)21(24)14(12)5-4-13(16)20-18(23)9-15(10)19(11)20/h2-8,17-18,21-24H,9H2,1H3/t17-,18+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.086 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.76615	SlogP: 3.50299	Reactive groups: 0

Topological Properties
Globularity: 0.0261633	Sterimol/B1: 3.07563	Sterimol/B2: 3.33183	Sterimol/B3: 4.08782
Sterimol/B4: 6.07443	Sterimol/L: 15.7485

Surface and Volume Properties
Accessible surface: 536.527	Positive charged surface: 321.561	Negative charged surface: 192.872	Volume: 304.5
Hydrophobic surface: 393.195	Hydrophilic surface: 143.332

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.