MMsINC Database Search


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MMsINC code: MMs00066435

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(CCC(OC)=O)c1C)Cc1ccccc1

InChI:

InChI=1/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8232 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.92963	SlogP: 3.36051	Reactive groups: 1

Topological Properties
Globularity: 0.0515635	Sterimol/B1: 2.06113	Sterimol/B2: 2.75214	Sterimol/B3: 4.68922
Sterimol/B4: 7.21912	Sterimol/L: 19.4843

Surface and Volume Properties
Accessible surface: 609.317	Positive charged surface: 404.065	Negative charged surface: 205.253	Volume: 314.375
Hydrophobic surface: 496.596	Hydrophilic surface: 112.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.