MMsINC Database Search


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MMsINC code: MMs02676607

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)CO

InChI:

InChI=1/C17H19NO4/c19-11-15(10-13-6-8-16(20)9-7-13)18-17(21)22-12-14-4-2-1-3-5-14/h1-9,15,19-20H,10-12H2,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4509 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.87271	SlogP: 2.48837	Reactive groups: 0

Topological Properties
Globularity: 0.0770891	Sterimol/B1: 2.81012	Sterimol/B2: 4.16484	Sterimol/B3: 4.98867
Sterimol/B4: 7.04531	Sterimol/L: 14.7029

Surface and Volume Properties
Accessible surface: 578.891	Positive charged surface: 363.841	Negative charged surface: 215.049	Volume: 295.375
Hydrophobic surface: 433.814	Hydrophilic surface: 145.077

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.