MMsINC Database Search


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MMsINC code: MMs02225597

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O=C([O-])C([NH+](Cc1ccccc1)Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C19H21NO4/c21-18(22)12-11-17(19(23)24)20(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.452 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.59611	SlogP: -0.5469	Reactive groups: 0

Topological Properties
Globularity: 0.259071	Sterimol/B1: 2.54869	Sterimol/B2: 3.38641	Sterimol/B3: 5.38601
Sterimol/B4: 10.7594	Sterimol/L: 12.9714

Surface and Volume Properties
Accessible surface: 557.174	Positive charged surface: 288.298	Negative charged surface: 268.877	Volume: 322.25
Hydrophobic surface: 401.697	Hydrophilic surface: 155.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02225596
NCID-ZINC01563844