MMsINC Database Search


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MMsINC code: MMs00732099

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c22-19(21-17-8-5-14(6-9-17)11-20(23)24)13-25-18-10-7-15-3-1-2-4-16(15)12-18/h1-10,12H,11,13H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3676 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.34044	SlogP: 3.48437	Reactive groups: 0

Topological Properties
Globularity: 0.0126806	Sterimol/B1: 3.01831	Sterimol/B2: 3.23354	Sterimol/B3: 4.14957
Sterimol/B4: 4.22999	Sterimol/L: 21.44

Surface and Volume Properties
Accessible surface: 617.934	Positive charged surface: 352.774	Negative charged surface: 254.089	Volume: 317.25
Hydrophobic surface: 467.336	Hydrophilic surface: 150.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00732100
CHEMBRIDGE-ZINC02876645