MMsINC Database Search


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MMsINC code: MMs00710190

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2cc(OCC)c(cc2C2=C(CCCC2)C1=O)CC

InChI:

InChI=1/C17H20O3/c1-3-11-9-14-12-7-5-6-8-13(12)17(18)20-16(14)10-15(11)19-4-2/h9-10H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4197 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.10003	SlogP: 3.89427	Reactive groups: 0

Topological Properties
Globularity: 0.0383852	Sterimol/B1: 2.07947	Sterimol/B2: 2.4012	Sterimol/B3: 3.75293
Sterimol/B4: 8.08283	Sterimol/L: 15.0523

Surface and Volume Properties
Accessible surface: 517.881	Positive charged surface: 361.589	Negative charged surface: 156.292	Volume: 272.5
Hydrophobic surface: 411.682	Hydrophilic surface: 106.199

Pharmacophoric Properties
Hydrogen bond donors: 0	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.