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MMsINC code: MMs02549560

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1cc(NC(C(O)=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H17NO3/c1-11-6-8-12(9-7-11)15(16(18)19)17-13-4-3-5-14(10-13)20-2/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0261 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.46938	SlogP: 3.33692	Reactive groups: 0

Topological Properties
Globularity: 0.0634842	Sterimol/B1: 2.53577	Sterimol/B2: 2.9056	Sterimol/B3: 4.45372
Sterimol/B4: 6.21765	Sterimol/L: 16.3884

Surface and Volume Properties
Accessible surface: 524.413	Positive charged surface: 321.757	Negative charged surface: 202.656	Volume: 267.875
Hydrophobic surface: 425.705	Hydrophilic surface: 98.708

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

MMs02549561
OAKWOOD-ZINC04244853