MMsINC Database Search


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MMsINC code: MMs00116937

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-7,12-13H,8-10H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6786 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.45831	SlogP: 2.2362	Reactive groups: 0

Topological Properties
Globularity: 0.0712767	Sterimol/B1: 3.07568	Sterimol/B2: 3.93204	Sterimol/B3: 4.40973
Sterimol/B4: 5.35394	Sterimol/L: 14.5842

Surface and Volume Properties
Accessible surface: 499.711	Positive charged surface: 311.361	Negative charged surface: 188.35	Volume: 255.25
Hydrophobic surface: 359.324	Hydrophilic surface: 140.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00116938
ASINEX-ZINC00315139