MMsINC Database Search


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MMsINC code: MMs01584203

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)CCC)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H21NO3/c1-2-6-16(19)20-11-15(18)17-14-10-5-8-12-7-3-4-9-13(12)14/h3-4,7,9,14H,2,5-6,8,10-11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2557 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.56439	SlogP: 2.61897	Reactive groups: 1

Topological Properties
Globularity: 0.031185	Sterimol/B1: 2.74769	Sterimol/B2: 3.53881	Sterimol/B3: 4.9466
Sterimol/B4: 5.05966	Sterimol/L: 17.3664

Surface and Volume Properties
Accessible surface: 541.523	Positive charged surface: 372.811	Negative charged surface: 168.712	Volume: 278.75
Hydrophobic surface: 442.368	Hydrophilic surface: 99.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.