MMsINC Database Search


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MMsINC code: MMs02545651

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1ccc(NC2(CCCCC2)C(O)=O)cc1

InChI:

InChI=1/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7681 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.6987	SlogP: 2.8946	Reactive groups: 0

Topological Properties
Globularity: 0.126205	Sterimol/B1: 3.23395	Sterimol/B2: 3.56767	Sterimol/B3: 3.58282
Sterimol/B4: 5.07723	Sterimol/L: 13.8511

Surface and Volume Properties
Accessible surface: 460.648	Positive charged surface: 341.272	Negative charged surface: 119.376	Volume: 246.5
Hydrophobic surface: 370.002	Hydrophilic surface: 90.646

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

MMs02545652
OAKWOOD-ZINC02545013