MMsINC Database Search


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MMsINC code: MMs02671858

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O1Cc2c(c(OC(=O)c3ccccc3)c(nc2)C)C1O

InChI:

InChI=1/C15H13NO4/c1-9-13(12-11(7-16-9)8-19-15(12)18)20-14(17)10-5-3-2-4-6-10/h2-7,15,18H,8H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7547 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.47098	SlogP: 2.49222	Reactive groups: 0

Topological Properties
Globularity: 0.0976955	Sterimol/B1: 2.26618	Sterimol/B2: 3.62927	Sterimol/B3: 3.94283
Sterimol/B4: 7.73475	Sterimol/L: 13.9685

Surface and Volume Properties
Accessible surface: 484.868	Positive charged surface: 317.882	Negative charged surface: 166.986	Volume: 248.375
Hydrophobic surface: 382.869	Hydrophilic surface: 101.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.