MMsINC Database Search


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MMsINC code: MMs00882156

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCC1

InChI:

InChI=1/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3796 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.00248	SlogP: 2.58659	Reactive groups: 0

Topological Properties
Globularity: 0.0416704	Sterimol/B1: 2.08587	Sterimol/B2: 2.89328	Sterimol/B3: 3.85404
Sterimol/B4: 7.06392	Sterimol/L: 18.3033

Surface and Volume Properties
Accessible surface: 592.698	Positive charged surface: 443.415	Negative charged surface: 149.283	Volume: 316.625
Hydrophobic surface: 467.417	Hydrophilic surface: 125.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.