MMsINC Database Search


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MMsINC code: MMs01518300

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1C)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C18H19NO4/c1-10-7-5-6-8-14(10)18(22)23-9-15(21)17-11(2)16(13(4)20)12(3)19-17/h5-8,19H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.496 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.72205	SlogP: 3.18226	Reactive groups: 0

Topological Properties
Globularity: 0.0180023	Sterimol/B1: 2.62098	Sterimol/B2: 3.03704	Sterimol/B3: 3.36752
Sterimol/B4: 6.8132	Sterimol/L: 17.7617

Surface and Volume Properties
Accessible surface: 581.578	Positive charged surface: 340.427	Negative charged surface: 241.15	Volume: 305.5
Hydrophobic surface: 469.511	Hydrophilic surface: 112.067

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.