MMsINC Database Search


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MMsINC code: MMs02403240

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)c1ccc(O)cc1)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C15H19NO3/c1-16-11-4-5-12(16)9-14(8-11)19-15(18)10-2-6-13(17)7-3-10/h2-3,6-7,11-12,14,17H,4-5,8-9H2,1H3/t11-,12+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0159 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.40731	SlogP: 2.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0636345	Sterimol/B1: 2.78349	Sterimol/B2: 3.04939	Sterimol/B3: 4.24105
Sterimol/B4: 4.58131	Sterimol/L: 15.6945

Surface and Volume Properties
Accessible surface: 491.667	Positive charged surface: 349.85	Negative charged surface: 141.817	Volume: 256.25
Hydrophobic surface: 409.124	Hydrophilic surface: 82.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02403241
NCID-ZINC04773077