MMsINC Database Search


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MMsINC code: MMs03311552

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(Cc1ccccc1)CCC(N)(C(OCC)=O)C

InChI:

InChI=1/C14H21NO3/c1-3-18-13(16)14(2,15)9-10-17-11-12-7-5-4-6-8-12/h4-8H,3,9-11,15H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8043 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.4568	SlogP: 2.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0617503	Sterimol/B1: 3.02534	Sterimol/B2: 3.59211	Sterimol/B3: 3.59743
Sterimol/B4: 5.02835	Sterimol/L: 17.7671

Surface and Volume Properties
Accessible surface: 538.777	Positive charged surface: 365.961	Negative charged surface: 172.815	Volume: 262.25
Hydrophobic surface: 415.852	Hydrophilic surface: 122.925

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.