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MMsINC code: MMs02588628

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O=C1N(CCO)C(Cc2c1cccc2)C(O)=O

InChI:

InChI=1/C12H13NO4/c14-6-5-13-10(12(16)17)7-8-3-1-2-4-9(8)11(13)15/h1-4,10,14H,5-7H2,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8609 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.40219	SlogP: 0.13037	Reactive groups: 0

Topological Properties
Globularity: 0.0843293	Sterimol/B1: 2.59702	Sterimol/B2: 3.35809	Sterimol/B3: 4.19666
Sterimol/B4: 4.52136	Sterimol/L: 12.0525

Surface and Volume Properties
Accessible surface: 421.997	Positive charged surface: 271.534	Negative charged surface: 150.463	Volume: 214.25
Hydrophobic surface: 275.51	Hydrophilic surface: 146.487

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

MMs02588629
OTAVA-ZINC05034161