MMsINC Database Search


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MMsINC code: MMs01806610

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)C(CCC(=O)Nc1ccccc1)(CC)C(OCC)=O)CC

InChI:

InChI=1/C18H25NO5/c1-4-18(16(21)23-5-2,17(22)24-6-3)13-12-15(20)19-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.743 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.61489	SlogP: 2.9279	Reactive groups: 0

Topological Properties
Globularity: 0.0883982	Sterimol/B1: 2.1586	Sterimol/B2: 2.6835	Sterimol/B3: 4.78588
Sterimol/B4: 9.66281	Sterimol/L: 18.0881

Surface and Volume Properties
Accessible surface: 638.839	Positive charged surface: 420.753	Negative charged surface: 218.086	Volume: 332.25
Hydrophobic surface: 487.255	Hydrophilic surface: 151.584

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.