MMsINC Database Search


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MMsINC code: MMs00080107

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3C)C)C1=O)cccc2

InChI:

InChI=1/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-17(20)14-10-13-5-3-4-6-16(13)22-18(14)21/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8101 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.41141	SlogP: 3.24454	Reactive groups: 0

Topological Properties
Globularity: 0.0133886	Sterimol/B1: 2.50803	Sterimol/B2: 3.11771	Sterimol/B3: 3.15096
Sterimol/B4: 5.43626	Sterimol/L: 17.4276

Surface and Volume Properties
Accessible surface: 536.149	Positive charged surface: 292.728	Negative charged surface: 243.421	Volume: 279.75
Hydrophobic surface: 457.914	Hydrophilic surface: 78.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.