MMsINC Database Search


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MMsINC code: MMs01549859

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H23NO5/c1-12-5-3-4-6-15(12)19-16(20)11-24-18(22)14-9-7-13(8-10-14)17(21)23-2/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3673 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.99382	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0479974	Sterimol/B1: 2.23718	Sterimol/B2: 4.10994	Sterimol/B3: 4.6596
Sterimol/B4: 6.53332	Sterimol/L: 19.1257

Surface and Volume Properties
Accessible surface: 616.116	Positive charged surface: 428.423	Negative charged surface: 187.692	Volume: 321.5
Hydrophobic surface: 486.636	Hydrophilic surface: 129.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.