MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02500627

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC1C2CC3(C(C1)C=Cc1c3cccc1)C=CC2=O

InChI:

InChI=1/C17H16O2/c18-15-7-8-17-10-13(15)16(19)9-12(17)6-5-11-3-1-2-4-14(11)17/h1-8,12-13,16,19H,9-10H2/t12-,13-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9973 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -2.95951	SlogP: 2.4772	Reactive groups: 1

Topological Properties
Globularity: 0.141849	Sterimol/B1: 3.55281	Sterimol/B2: 3.56348	Sterimol/B3: 4.58932
Sterimol/B4: 4.64002	Sterimol/L: 12.6642

Surface and Volume Properties
Accessible surface: 434.977	Positive charged surface: 267.1	Negative charged surface: 167.878	Volume: 245.625
Hydrophobic surface: 338.216	Hydrophilic surface: 96.761

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.