MMsINC Database Search


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MMsINC code: MMs00109234

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O=C1\C(=C/Nc2ccc(cc2)C)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C18H21NO4/c1-11-5-7-12(8-6-11)19-10-13-14(20)9-18(2,3)15(16(13)21)17(22)23-4/h5-8,10,15,19H,9H2,1-4H3/b13-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9971 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.02774	SlogP: 2.64812	Reactive groups: 1

Topological Properties
Globularity: 0.0813098	Sterimol/B1: 3.05026	Sterimol/B2: 4.23887	Sterimol/B3: 4.52693
Sterimol/B4: 6.03163	Sterimol/L: 16.1152

Surface and Volume Properties
Accessible surface: 569.486	Positive charged surface: 344.998	Negative charged surface: 224.488	Volume: 306.25
Hydrophobic surface: 450.077	Hydrophilic surface: 119.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.