MMsINC Database Search


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MMsINC code: MMs02279498

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(C)c1cc(ccc1O)\C=C/1\C(CC(=CC\1=O)C)(C)C

InChI:

InChI=1/C17H20O3/c1-11-7-15(19)13(17(2,3)10-11)8-12-5-6-14(18)16(9-12)20-4/h5-9,18H,10H2,1-4H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.495 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.98642	SlogP: 3.7295	Reactive groups: 1

Topological Properties
Globularity: 0.131606	Sterimol/B1: 3.0285	Sterimol/B2: 3.42639	Sterimol/B3: 5.54793
Sterimol/B4: 5.56014	Sterimol/L: 13.9202

Surface and Volume Properties
Accessible surface: 498.869	Positive charged surface: 333.985	Negative charged surface: 164.884	Volume: 273.125
Hydrophobic surface: 373.675	Hydrophilic surface: 125.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.