MMsINC Database Search


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MMsINC code: MMs02482080

Type: Ionized
Formula: C₁₅H₁₇O₃-

SMILES:

Oc1cc(c2c(CC(CC2)C(C)=C)c1C(=O)[O-])C

InChI:

InChI=1/C15H18O3/c1-8(2)10-4-5-11-9(3)6-13(16)14(15(17)18)12(11)7-10/h6,10,16H,1,4-5,7H2,2-3H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1442 kcal/mol

Physical Properties
Molecular Weight: 245.298 g/mol	logS: -4.61118	SlogP: 1.74506	Reactive groups: 0

Topological Properties
Globularity: 0.097664	Sterimol/B1: 2.0818	Sterimol/B2: 3.25758	Sterimol/B3: 3.83417
Sterimol/B4: 8.16376	Sterimol/L: 12.5431

Surface and Volume Properties
Accessible surface: 459.24	Positive charged surface: 265.436	Negative charged surface: 193.804	Volume: 245.125
Hydrophobic surface: 319.151	Hydrophilic surface: 140.089

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:

MMs02482079
NCID-ZINC05641090