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MMsINC code: MMs01737416

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C19H22O3/c1-14(2)22-18-10-8-16(9-11-18)17(13-19(20)21)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8053 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.01985	SlogP: 4.27477	Reactive groups: 0

Topological Properties
Globularity: 0.0769533	Sterimol/B1: 2.32248	Sterimol/B2: 3.5606	Sterimol/B3: 4.11133
Sterimol/B4: 7.38571	Sterimol/L: 17.2743

Surface and Volume Properties
Accessible surface: 572.005	Positive charged surface: 356.424	Negative charged surface: 215.581	Volume: 307
Hydrophobic surface: 437.025	Hydrophilic surface: 134.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01737417
IBS-ZINC00488363