MMsINC Database Search


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MMsINC code: MMs02372062

Type: Ionized
Formula: C₂₁H₂₇O₄-

SMILES:

O(C)c1c2c(C3(C(CC2)C(C)=C(CC3)C(=O)[O-])C)c(O)cc1C(C)C

InChI:

InChI=1/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/p-1/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6743 kcal/mol

Physical Properties
Molecular Weight: 343.443 g/mol	logS: -5.10613	SlogP: 3.20447	Reactive groups: 0

Topological Properties
Globularity: 0.0959274	Sterimol/B1: 3.36189	Sterimol/B2: 3.40064	Sterimol/B3: 4.58945
Sterimol/B4: 6.46114	Sterimol/L: 16.0566

Surface and Volume Properties
Accessible surface: 572.7	Positive charged surface: 384.929	Negative charged surface: 187.771	Volume: 346.375
Hydrophobic surface: 407.22	Hydrophilic surface: 165.48

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

search links for this molecule:

Parent related molecule:

MMs02372061
NCID-ZINC01856353