MMsINC Database Search


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MMsINC code: MMs01990295

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)CCO

InChI:

InChI=1/C14H18N2O4/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20/h1-4,17H,5-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2215 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.23861	SlogP: 0.1349	Reactive groups: 0

Topological Properties
Globularity: 0.082424	Sterimol/B1: 2.61849	Sterimol/B2: 3.40082	Sterimol/B3: 4.14392
Sterimol/B4: 5.61068	Sterimol/L: 14.4887

Surface and Volume Properties
Accessible surface: 508.327	Positive charged surface: 361.756	Negative charged surface: 146.571	Volume: 259
Hydrophobic surface: 327.814	Hydrophilic surface: 180.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.