MMsINC Database Search


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MMsINC code: MMs02099582

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCC)=O)c(nc12)C

InChI:

InChI=1/C17H15NO4/c1-4-21-17(20)11-8-13-15(19)12-7-9(2)5-6-14(12)22-16(13)18-10(11)3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4229 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.55601	SlogP: 3.21184	Reactive groups: 0

Topological Properties
Globularity: 0.0131982	Sterimol/B1: 1.969	Sterimol/B2: 2.63962	Sterimol/B3: 2.69275
Sterimol/B4: 8.18118	Sterimol/L: 16.6831

Surface and Volume Properties
Accessible surface: 539.036	Positive charged surface: 343.712	Negative charged surface: 195.324	Volume: 276.75
Hydrophobic surface: 426.956	Hydrophilic surface: 112.08

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.