MMsINC Database Search


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MMsINC code: MMs00161621

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C17H17NO3/c19-16(7-4-8-17(20)21)18-15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0452 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.23525	SlogP: 2.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0183117	Sterimol/B1: 2.74665	Sterimol/B2: 2.8292	Sterimol/B3: 3.26352
Sterimol/B4: 4.28641	Sterimol/L: 20.0698

Surface and Volume Properties
Accessible surface: 557.87	Positive charged surface: 306.216	Negative charged surface: 246.154	Volume: 279.25
Hydrophobic surface: 413.186	Hydrophilic surface: 144.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00161620
ASINEX-ZINC00781945