MMsINC Database Search


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MMsINC code: MMs01518740

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)CC(=O)c1ccccc1

InChI:

InChI=1/C18H19NO5/c1-4-23-17(21)15-11(2)16(19-12(15)3)18(22)24-10-14(20)13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4161 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.6448	SlogP: 2.84794	Reactive groups: 0

Topological Properties
Globularity: 0.0236261	Sterimol/B1: 2.10991	Sterimol/B2: 3.36208	Sterimol/B3: 5.05998
Sterimol/B4: 5.78665	Sterimol/L: 20.4318

Surface and Volume Properties
Accessible surface: 622.397	Positive charged surface: 370.718	Negative charged surface: 251.679	Volume: 316.875
Hydrophobic surface: 466.174	Hydrophilic surface: 156.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.