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PUBCHEM-ZINC02572326

MMsINC code: MMs02903121

Type: Ionized
Formula: C₂₁H₂₇O₄-

SMILES:

O1c2c(C3C(CCC(=C3)C(=O)[O-])C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4068 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.443 g/mol	logS: -5.40152	SlogP: 3.46577	Reactive groups: 0

Topological Properties
Globularity: 0.0828609	Sterimol/B1: 2.69142	Sterimol/B2: 4.98484	Sterimol/B3: 5.59679
Sterimol/B4: 6.09641	Sterimol/L: 17.2852

Surface and Volume Properties
Accessible surface: 621.536	Positive charged surface: 415.54	Negative charged surface: 205.995	Volume: 348.125
Hydrophobic surface: 433.984	Hydrophilic surface: 187.552

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

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Parent related molecule:

MMs02903120
PUBCHEM-ZINC02572326