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MMsINC code: MMs00846357

Type: Ionized
Formula: C₁₈H₂₁O₃-

SMILES:

O=C(C1CC(C)=C(CC1C(=O)[O-])C)c1cc(ccc1C)C

InChI:

InChI=1/C18H22O3/c1-10-5-6-11(2)14(7-10)17(19)15-8-12(3)13(4)9-16(15)18(20)21/h5-7,15-16H,8-9H2,1-4H3,(H,20,21)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1105 kcal/mol

Physical Properties
Molecular Weight: 285.363 g/mol	logS: -3.48618	SlogP: 2.59864	Reactive groups: 0

Topological Properties
Globularity: 0.121169	Sterimol/B1: 2.35831	Sterimol/B2: 3.68958	Sterimol/B3: 3.97109
Sterimol/B4: 7.3735	Sterimol/L: 13.9387

Surface and Volume Properties
Accessible surface: 520.71	Positive charged surface: 317.513	Negative charged surface: 203.197	Volume: 294.875
Hydrophobic surface: 435.503	Hydrophilic surface: 85.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00846356
CHEMDIV-ZINC00251295