MMsINC Database Search


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MMsINC code: MMs00497985

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(CC)(C#C)C

InChI:

InChI=1/C18H23NO4/c1-7-18(3,8-2)19-16(20)10-9-13-11-14(21-4)17(23-6)15(12-13)22-5/h1,9-12H,8H2,2-6H3,(H,19,20)/b10-9+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3229 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.96281	SlogP: 2.64371	Reactive groups: 0

Topological Properties
Globularity: 0.0415995	Sterimol/B1: 3.70621	Sterimol/B2: 4.45331	Sterimol/B3: 5.45354
Sterimol/B4: 5.94347	Sterimol/L: 17.8201

Surface and Volume Properties
Accessible surface: 618.27	Positive charged surface: 441.706	Negative charged surface: 176.564	Volume: 325.875
Hydrophobic surface: 525.038	Hydrophilic surface: 93.232

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.