MMsINC Database Search


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MMsINC code: MMs02396736

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC1CCCCC1C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H18O3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)/p-1/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2514 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -2.69392	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.159991	Sterimol/B1: 3.44029	Sterimol/B2: 3.57806	Sterimol/B3: 4.00245
Sterimol/B4: 5.96214	Sterimol/L: 12.6586

Surface and Volume Properties
Accessible surface: 439.277	Positive charged surface: 269.27	Negative charged surface: 170.007	Volume: 231.875
Hydrophobic surface: 345.26	Hydrophilic surface: 94.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02396735
NCID-ZINC04720846