MMsINC Database Search


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MMsINC code: MMs00794739

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)C(C(C)C)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C15H21NO3/c1-10(2)12(15(18)19)8-9-14(17)16-13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.945 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.9411	SlogP: 3.07052	Reactive groups: 0

Topological Properties
Globularity: 0.0696006	Sterimol/B1: 2.27381	Sterimol/B2: 2.73426	Sterimol/B3: 4.8734
Sterimol/B4: 6.25725	Sterimol/L: 15.8088

Surface and Volume Properties
Accessible surface: 515.766	Positive charged surface: 337.778	Negative charged surface: 177.988	Volume: 266.625
Hydrophobic surface: 373.57	Hydrophilic surface: 142.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00794740
CHEMBRIDGE-ZINC04831914