MMsINC Database Search


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MMsINC code: MMs00840578

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cccc(C(O)=O)c1C

InChI:

InChI=1/C17H17NO4/c1-11-14(17(20)21)4-3-5-15(11)18-16(19)10-12-6-8-13(22-2)9-7-12/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6309 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.59659	SlogP: 2.88299	Reactive groups: 0

Topological Properties
Globularity: 0.0472924	Sterimol/B1: 2.16729	Sterimol/B2: 3.41981	Sterimol/B3: 4.21378
Sterimol/B4: 6.74042	Sterimol/L: 18.319

Surface and Volume Properties
Accessible surface: 545.495	Positive charged surface: 361.036	Negative charged surface: 184.459	Volume: 285.25
Hydrophobic surface: 419.351	Hydrophilic surface: 126.144

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

MMs00840579
CHEMDIV-ZINC00211693