MMsINC Database Search


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MMsINC code: MMs02902305

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)c1cc(ccc1)CC(N)(C(O)=O)C

InChI:

InChI=1/C11H13NO4/c1-11(12,10(15)16)6-7-3-2-4-8(5-7)9(13)14/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3644 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.40372	SlogP: 0.72927	Reactive groups: 0

Topological Properties
Globularity: 0.0937551	Sterimol/B1: 2.35913	Sterimol/B2: 2.70271	Sterimol/B3: 4.03552
Sterimol/B4: 6.07102	Sterimol/L: 13.3414

Surface and Volume Properties
Accessible surface: 412.188	Positive charged surface: 237.352	Negative charged surface: 174.836	Volume: 203.625
Hydrophobic surface: 180.336	Hydrophilic surface: 231.852

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02902306
PUBCHEM-ZINC02568240