MMsINC Database Search


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MMsINC code: MMs00004399

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2838 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.92539	SlogP: 2.48637	Reactive groups: 0

Topological Properties
Globularity: 0.053592	Sterimol/B1: 3.2677	Sterimol/B2: 3.42994	Sterimol/B3: 3.44153
Sterimol/B4: 3.91503	Sterimol/L: 17.8401

Surface and Volume Properties
Accessible surface: 530.458	Positive charged surface: 306.061	Negative charged surface: 224.397	Volume: 268.5
Hydrophobic surface: 383.179	Hydrophilic surface: 147.279

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