MMsINC Database Search


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MMsINC code: MMs00748897

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

OC(=O)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C14H17NO3/c16-12(13(17)18)15-10-14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7552 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.92026	SlogP: 1.6992	Reactive groups: 0

Topological Properties
Globularity: 0.180304	Sterimol/B1: 2.55075	Sterimol/B2: 3.2187	Sterimol/B3: 3.58056
Sterimol/B4: 8.45588	Sterimol/L: 12.2785

Surface and Volume Properties
Accessible surface: 460.958	Positive charged surface: 278.58	Negative charged surface: 182.378	Volume: 240.125
Hydrophobic surface: 317.916	Hydrophilic surface: 143.042

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

MMs00748898
CHEMBRIDGE-ZINC02998788