MMsINC Database Search


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MMsINC code: MMs00258905

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CNCCC(=O)c1ccccc1

InChI:

InChI=1/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7257 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.33449	SlogP: 0.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0136509	Sterimol/B1: 2.38071	Sterimol/B2: 2.40182	Sterimol/B3: 3.43452
Sterimol/B4: 4.41677	Sterimol/L: 15.7643

Surface and Volume Properties
Accessible surface: 438.071	Positive charged surface: 267.94	Negative charged surface: 170.131	Volume: 201.625
Hydrophobic surface: 286.97	Hydrophilic surface: 151.101

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.