MMsINC Database Search


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MMsINC code: MMs02289313

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)CCCCNC(=O)c1ccccc1

InChI:

InChI=1/C12H15NO3/c14-11(15)8-4-5-9-13-12(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0106 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.81231	SlogP: 1.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0124133	Sterimol/B1: 2.37409	Sterimol/B2: 2.37639	Sterimol/B3: 3.3563
Sterimol/B4: 4.75498	Sterimol/L: 16.9012

Surface and Volume Properties
Accessible surface: 464.999	Positive charged surface: 286.908	Negative charged surface: 178.092	Volume: 220.125
Hydrophobic surface: 322.807	Hydrophilic surface: 142.192

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

MMs02289314
NCID-ZINC01649284