MMsINC Database Search


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MMsINC code: MMs01483992

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)N1CCCCC1C)=O

InChI:

InChI=1/C15H19NO4/c1-11-6-4-5-9-16(11)14(18)10-20-15(19)12-7-2-3-8-13(12)17/h2-3,7-8,11,17H,4-6,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4125 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.5526	SlogP: 1.95	Reactive groups: 0

Topological Properties
Globularity: 0.0290995	Sterimol/B1: 2.21921	Sterimol/B2: 2.67453	Sterimol/B3: 3.46624
Sterimol/B4: 6.5846	Sterimol/L: 15.9553

Surface and Volume Properties
Accessible surface: 517.87	Positive charged surface: 361.834	Negative charged surface: 156.036	Volume: 266.625
Hydrophobic surface: 405.662	Hydrophilic surface: 112.208

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.