MMsINC Database Search


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MMsINC code: MMs02177461

Type: Neutral
Formula: C₁₈H₂₃NO₈

SMILES:

O(C(=O)c1nc(cc(c1)C(C(OCC)=O)C(OCC)=O)C(OCC)=O)CC

InChI:

InChI=1/C18H23NO8/c1-5-24-15(20)12-9-11(10-13(19-12)16(21)25-6-2)14(17(22)26-7-3)18(23)27-8-4/h9-10,14H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5006 kcal/mol

Physical Properties
Molecular Weight: 381.381 g/mol	logS: -3.23081	SlogP: 1.6448	Reactive groups: 0

Topological Properties
Globularity: 0.146105	Sterimol/B1: 2.61435	Sterimol/B2: 5.10722	Sterimol/B3: 5.10924
Sterimol/B4: 9.28845	Sterimol/L: 16.5848

Surface and Volume Properties
Accessible surface: 712.198	Positive charged surface: 499.806	Negative charged surface: 212.393	Volume: 355.5
Hydrophobic surface: 456.55	Hydrophilic surface: 255.648

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

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.