MMsINC Database Search


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MMsINC code: MMs02500628

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC1C2CC3(C(C1)c1c(C=C3)cccc1)C=CC2=O

InChI:

InChI=1/C17H16O2/c18-15-6-8-17-7-5-11-3-1-2-4-12(11)14(17)9-16(19)13(15)10-17/h1-8,13-14,16,19H,9-10H2/t13-,14+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0153 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -2.95951	SlogP: 2.6932	Reactive groups: 1

Topological Properties
Globularity: 0.1861	Sterimol/B1: 3.4046	Sterimol/B2: 3.91136	Sterimol/B3: 4.35903
Sterimol/B4: 5.39043	Sterimol/L: 12.1894

Surface and Volume Properties
Accessible surface: 427.879	Positive charged surface: 257.939	Negative charged surface: 169.939	Volume: 244.75
Hydrophobic surface: 330.493	Hydrophilic surface: 97.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.