MMsINC Database Search


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MMsINC code: MMs00103664

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC(C(=O)[O-])(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1123 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -3.58656	SlogP: 1.5159	Reactive groups: 0

Topological Properties
Globularity: 0.146185	Sterimol/B1: 2.92071	Sterimol/B2: 3.4818	Sterimol/B3: 3.80782
Sterimol/B4: 6.2249	Sterimol/L: 12.581

Surface and Volume Properties
Accessible surface: 437.834	Positive charged surface: 266.559	Negative charged surface: 171.274	Volume: 233.5
Hydrophobic surface: 345.211	Hydrophilic surface: 92.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00103663
ASINEX-ZINC00267942