MMsINC Database Search


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MMsINC code: MMs01467472

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C18H21NO4/c1-5-22-18(21)16-12(3)15(13(4)19-16)17(20)23-10-14-8-6-11(2)7-9-14/h6-9,19H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2283 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.78737	SlogP: 3.74006	Reactive groups: 0

Topological Properties
Globularity: 0.0902237	Sterimol/B1: 2.65254	Sterimol/B2: 3.35908	Sterimol/B3: 5.96701
Sterimol/B4: 6.17469	Sterimol/L: 19.1121

Surface and Volume Properties
Accessible surface: 618.071	Positive charged surface: 384.281	Negative charged surface: 233.79	Volume: 312.375
Hydrophobic surface: 492.574	Hydrophilic surface: 125.497

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.