MMsINC Database Search


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MMsINC code: MMs02223960

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(O)C(N)C(O)=O

InChI:

InChI=1/C16H17NO4/c17-14(16(19)20)15(18)12-7-4-8-13(9-12)21-10-11-5-2-1-3-6-11/h1-9,14-15,18H,10,17H2,(H,19,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0476 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.66138	SlogP: 2.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0619987	Sterimol/B1: 3.49474	Sterimol/B2: 3.52771	Sterimol/B3: 3.65151
Sterimol/B4: 6.34179	Sterimol/L: 16.7149

Surface and Volume Properties
Accessible surface: 541.176	Positive charged surface: 310.266	Negative charged surface: 230.91	Volume: 274.5
Hydrophobic surface: 364.041	Hydrophilic surface: 177.135

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02223961
NCID-ZINC01561859