MMsINC Database Search


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MMsINC code: MMs00872710

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CCC)c1ccc(cc1)CC1CCC(=O)NC1=O

InChI:

InChI=1/C15H19NO3/c1-2-9-19-13-6-3-11(4-7-13)10-12-5-8-14(17)16-15(12)18/h3-4,6-7,12H,2,5,8-10H2,1H3,(H,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3589 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.54816	SlogP: 2.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0630697	Sterimol/B1: 2.73186	Sterimol/B2: 3.12291	Sterimol/B3: 4.4314
Sterimol/B4: 4.52312	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 508.149	Positive charged surface: 346.898	Negative charged surface: 161.252	Volume: 256.625
Hydrophobic surface: 379.644	Hydrophilic surface: 128.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.