MMsINC Database Search


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MMsINC code: MMs03240096

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)C(C(C(NC(=O)C)c1ccccc1)C)C(OCC)=O)CC

InChI:

InChI=1/C18H25NO5/c1-5-23-17(21)15(18(22)24-6-2)12(3)16(19-13(4)20)14-10-8-7-9-11-14/h7-12,15-16H,5-6H2,1-4H3,(H,19,20)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6356 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.16915	SlogP: 2.3378	Reactive groups: 0

Topological Properties
Globularity: 0.214245	Sterimol/B1: 2.30338	Sterimol/B2: 3.83471	Sterimol/B3: 6.24705
Sterimol/B4: 7.72499	Sterimol/L: 15.3926

Surface and Volume Properties
Accessible surface: 615.302	Positive charged surface: 399.937	Negative charged surface: 215.365	Volume: 334.625
Hydrophobic surface: 479.818	Hydrophilic surface: 135.484

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.