MMsINC Database Search


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MMsINC code: MMs01928484

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O\1c2c(ccc(OCC(C)=C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C18H15NO3/c1-12(2)11-21-14-3-4-15-16(10-14)22-17(18(15)20)9-13-5-7-19-8-6-13/h3-10H,1,11H2,2H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8962 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.85391	SlogP: 3.6527	Reactive groups: 1

Topological Properties
Globularity: 0.00443504	Sterimol/B1: 2.3835	Sterimol/B2: 2.5216	Sterimol/B3: 4.44793
Sterimol/B4: 5.74521	Sterimol/L: 18.2468

Surface and Volume Properties
Accessible surface: 549.142	Positive charged surface: 340.082	Negative charged surface: 209.06	Volume: 283.625
Hydrophobic surface: 441.392	Hydrophilic surface: 107.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.