MMsINC Database Search


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MMsINC code: MMs03039120

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)(CC)C(=O)[O-]

InChI:

InChI=1/C17H19NO3/c1-2-17(18,16(19)20)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11H,2,12,18H2,1H3,(H,19,20)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0278 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -3.65335	SlogP: 2.1574	Reactive groups: 0

Topological Properties
Globularity: 0.0365443	Sterimol/B1: 2.62505	Sterimol/B2: 3.17594	Sterimol/B3: 4.12583
Sterimol/B4: 5.15212	Sterimol/L: 17.3869

Surface and Volume Properties
Accessible surface: 545.432	Positive charged surface: 300.115	Negative charged surface: 245.317	Volume: 284.875
Hydrophobic surface: 411.362	Hydrophilic surface: 134.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03039119
PUBCHEM-ZINC03677018