MMsINC Database Search


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MMsINC code: MMs03523288

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

Oc1cc(c2c(cc(O)c(c2)C)c1C)C(C)C

InChI:

InChI=1/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9966 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -4.36416	SlogP: 3.99124	Reactive groups: 0

Topological Properties
Globularity: 0.103693	Sterimol/B1: 2.22424	Sterimol/B2: 3.59851	Sterimol/B3: 3.62851
Sterimol/B4: 8.62032	Sterimol/L: 11.2405

Surface and Volume Properties
Accessible surface: 455.478	Positive charged surface: 292.944	Negative charged surface: 153.042	Volume: 237.75
Hydrophobic surface: 328.47	Hydrophilic surface: 127.008

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