MMsINC Database Search


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MMsINC code: MMs01459931

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C)c1c(cccc1OC)\C=C\C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C16H19NO5/c1-4-10-17-14(18)11-22-15(19)9-8-12-6-5-7-13(20-2)16(12)21-3/h4-9H,1,10-11H2,2-3H3,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7685 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.04199	SlogP: 1.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0124386	Sterimol/B1: 2.65731	Sterimol/B2: 3.23028	Sterimol/B3: 4.50724
Sterimol/B4: 5.50207	Sterimol/L: 21.3472

Surface and Volume Properties
Accessible surface: 603.445	Positive charged surface: 411.298	Negative charged surface: 192.147	Volume: 296.5
Hydrophobic surface: 435.585	Hydrophilic surface: 167.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.