MMsINC Database Search


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MMsINC code: MMs03169070

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1C(Cn2c3c(c4c2cccc4)cccc3)C(O)C(O)C(O)C1O

InChI:

InChI=1/C18H19NO5/c20-15-14(24-18(23)17(22)16(15)21)9-19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-23H,9H2/t14-,15-,16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9321 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -2.77752	SlogP: 0.8608	Reactive groups: 0

Topological Properties
Globularity: 0.156393	Sterimol/B1: 2.68035	Sterimol/B2: 3.71277	Sterimol/B3: 3.97548
Sterimol/B4: 9.12431	Sterimol/L: 12.9373

Surface and Volume Properties
Accessible surface: 540.867	Positive charged surface: 343.262	Negative charged surface: 187.887	Volume: 302.875
Hydrophobic surface: 385.753	Hydrophilic surface: 155.114

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.