MMsINC Database Search


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MMsINC code: MMs01560517

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)CC1C2CC(C1)CC2)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C15H19NO3/c17-14(13-2-1-5-16-13)9-19-15(18)8-12-7-10-3-4-11(12)6-10/h1-2,5,10-12,16H,3-4,6-9H2/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0093 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.79047	SlogP: 2.5669	Reactive groups: 1

Topological Properties
Globularity: 0.0468549	Sterimol/B1: 3.27317	Sterimol/B2: 3.58062	Sterimol/B3: 3.83446
Sterimol/B4: 3.96299	Sterimol/L: 16.8674

Surface and Volume Properties
Accessible surface: 504.456	Positive charged surface: 331.466	Negative charged surface: 172.99	Volume: 256.75
Hydrophobic surface: 384.277	Hydrophilic surface: 120.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.