MMsINC Database Search


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MMsINC code: MMs00110808

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1CC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-7,10,12-13H,2,8-9H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5143 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.45041	SlogP: 1.51977	Reactive groups: 0

Topological Properties
Globularity: 0.0748536	Sterimol/B1: 2.1398	Sterimol/B2: 2.55456	Sterimol/B3: 5.13964
Sterimol/B4: 7.18133	Sterimol/L: 14.4307

Surface and Volume Properties
Accessible surface: 491.689	Positive charged surface: 298.126	Negative charged surface: 193.563	Volume: 266.875
Hydrophobic surface: 367.691	Hydrophilic surface: 123.998

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

MMs00110807
ASINEX-ZINC00291435