MMsINC Database Search


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MMsINC code: MMs00570509

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

OC(C#Cc1ccccc1C(=O)NC(C(O)=O)C)(C)C

InChI:

InChI=1/C15H17NO4/c1-10(14(18)19)16-13(17)12-7-5-4-6-11(12)8-9-15(2,3)20/h4-7,10,20H,1-3H3,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2832 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.20774	SlogP: 1.01191	Reactive groups: 0

Topological Properties
Globularity: 0.0756843	Sterimol/B1: 2.03863	Sterimol/B2: 2.69231	Sterimol/B3: 4.80947
Sterimol/B4: 8.53015	Sterimol/L: 14.1829

Surface and Volume Properties
Accessible surface: 533.552	Positive charged surface: 325.733	Negative charged surface: 207.819	Volume: 267.75
Hydrophobic surface: 328.018	Hydrophilic surface: 205.534

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00570510
CHEMBLOCK-ZINC04697994