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MMsINC code: MMs02366591

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

OC(=O)C(CCCc1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C14H18O4/c1-10-5-7-11(8-6-10)3-2-4-12(14(17)18)9-13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5974 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.55435	SlogP: 2.49319	Reactive groups: 0

Topological Properties
Globularity: 0.0657003	Sterimol/B1: 2.5744	Sterimol/B2: 3.84258	Sterimol/B3: 4.28402
Sterimol/B4: 4.29235	Sterimol/L: 16.6691

Surface and Volume Properties
Accessible surface: 500.331	Positive charged surface: 318.66	Negative charged surface: 181.671	Volume: 248.125
Hydrophobic surface: 341.45	Hydrophilic surface: 158.881

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02366592
NCID-ZINC01759640