MMsINC Database Search


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MMsINC code: MMs01198213

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)c1c(C)c([nH]c1C)C(OC)=O)c1cc(ccc1)CC

InChI:

InChI=1/C18H21NO4/c1-5-13-7-6-8-14(9-13)23-10-15(20)16-11(2)17(18(21)22-4)19-12(16)3/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)=76.6457 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.97538	SlogP: 3.24221	Reactive groups: 0

Topological Properties
Globularity: 0.0552146	Sterimol/B1: 3.653	Sterimol/B2: 4.48655	Sterimol/B3: 4.80498
Sterimol/B4: 4.91207	Sterimol/L: 19.6153

Surface and Volume Properties
Accessible surface: 611.904	Positive charged surface: 394.788	Negative charged surface: 217.116	Volume: 314.25
Hydrophobic surface: 480.824	Hydrophilic surface: 131.08

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.