MMsINC Database Search


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MMsINC code: MMs00778033

Type: Neutral
Formula: C₁₈H₂₇NO₃

SMILES:

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

InChI:

InChI=1/C18H27NO3/c1-12(2)18(13(3)4)19-17(20)10-8-14-7-9-15(21-5)16(11-14)22-6/h7-13,18H,1-6H3,(H,19,20)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8067 kcal/mol

Physical Properties
Molecular Weight: 305.418 g/mol	logS: -3.59909	SlogP: 3.5138	Reactive groups: 0

Topological Properties
Globularity: 0.072474	Sterimol/B1: 2.71493	Sterimol/B2: 3.31485	Sterimol/B3: 5.46041
Sterimol/B4: 6.77777	Sterimol/L: 17.2

Surface and Volume Properties
Accessible surface: 597.766	Positive charged surface: 431.407	Negative charged surface: 166.358	Volume: 322.25
Hydrophobic surface: 482.8	Hydrophilic surface: 114.966

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.