MMsINC Database Search


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MMsINC code: MMs00722352

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C18H25NO5/c1-12(2)10-14(18(21)24-5)19-17(20)9-7-13-6-8-15(22-3)16(11-13)23-4/h6-9,11-12,14H,10H2,1-5H3,(H,19,20)/b9-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8974 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -4.10518	SlogP: 2.4209	Reactive groups: 0

Topological Properties
Globularity: 0.044247	Sterimol/B1: 2.94986	Sterimol/B2: 3.1598	Sterimol/B3: 4.59023
Sterimol/B4: 6.82159	Sterimol/L: 18.3761

Surface and Volume Properties
Accessible surface: 634.151	Positive charged surface: 473.296	Negative charged surface: 160.855	Volume: 337.75
Hydrophobic surface: 508.31	Hydrophilic surface: 125.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.