MMsINC Database Search


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MMsINC code: MMs02547078

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C(C)(C)C)C(=O)n1cccc1-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H17NO4/c1-16(2,3)21-15(20)17-10-4-5-13(17)11-6-8-12(9-7-11)14(18)19/h4-10H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0598 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.53245	SlogP: 3.6365	Reactive groups: 0

Topological Properties
Globularity: 0.0765943	Sterimol/B1: 2.46563	Sterimol/B2: 3.16536	Sterimol/B3: 4.72414
Sterimol/B4: 8.31407	Sterimol/L: 14.2393

Surface and Volume Properties
Accessible surface: 521.877	Positive charged surface: 303.023	Negative charged surface: 218.854	Volume: 276.25
Hydrophobic surface: 340.535	Hydrophilic surface: 181.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02547079
OAKWOOD-ZINC02581095