MMsINC Database Search


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MMsINC code: MMs02806501

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)C1N(CCC1)C(=O)c1ccccc1

InChI:

InChI=1/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.97324	SlogP: 1.3758	Reactive groups: 0

Topological Properties
Globularity: 0.101788	Sterimol/B1: 2.91538	Sterimol/B2: 3.57455	Sterimol/B3: 4.04253
Sterimol/B4: 4.23197	Sterimol/L: 12.3474

Surface and Volume Properties
Accessible surface: 419.308	Positive charged surface: 255.467	Negative charged surface: 163.841	Volume: 205.875
Hydrophobic surface: 307.348	Hydrophilic surface: 111.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02806502
PUBCHEM-ZINC01447056