MMsINC Database Search


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MMsINC code: MMs03749703

Type: Neutral
Formula: C₁₆H₂₁NO₆

SMILES:

O(C(=O)C(C)c1c2c([nH]c1)cccc2)CC(O)C(O)C(O)CO

InChI:

InChI=1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5992 kcal/mol

Physical Properties
Molecular Weight: 323.345 g/mol	logS: -1.50959	SlogP: -0.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0574932	Sterimol/B1: 2.10587	Sterimol/B2: 2.23104	Sterimol/B3: 5.15865
Sterimol/B4: 6.25806	Sterimol/L: 18.9647

Surface and Volume Properties
Accessible surface: 586.544	Positive charged surface: 382.577	Negative charged surface: 199.126	Volume: 299.875
Hydrophobic surface: 345.025	Hydrophilic surface: 241.519

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

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.