MMsINC Database Search


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MMsINC code: MMs01438774

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ncccc1

InChI:

InChI=1/C18H15NO4/c1-11-6-7-14-13(9-16(20)23-17(14)12(11)2)10-22-18(21)15-5-3-4-8-19-15/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.144 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.48583	SlogP: 2.85784	Reactive groups: 0

Topological Properties
Globularity: 0.00618248	Sterimol/B1: 2.37684	Sterimol/B2: 2.51202	Sterimol/B3: 3.14997
Sterimol/B4: 6.61916	Sterimol/L: 17.3878

Surface and Volume Properties
Accessible surface: 556.106	Positive charged surface: 324.49	Negative charged surface: 231.616	Volume: 290.75
Hydrophobic surface: 439.069	Hydrophilic surface: 117.037

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.