MMsINC Database Search


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MMsINC code: MMs02378561

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)c(O)cc(c2)CCCCC

InChI:

InChI=1/C19H24O3/c1-3-4-5-6-13-10-16(20)18-15-9-12(2)7-8-14(15)19(21)22-17(18)11-13/h10-12,20H,3-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4322 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -6.73482	SlogP: 4.61747	Reactive groups: 0

Topological Properties
Globularity: 0.0410471	Sterimol/B1: 2.45525	Sterimol/B2: 4.06103	Sterimol/B3: 4.11518
Sterimol/B4: 5.7943	Sterimol/L: 17.6692

Surface and Volume Properties
Accessible surface: 564.77	Positive charged surface: 404.255	Negative charged surface: 160.515	Volume: 303.5
Hydrophobic surface: 430.869	Hydrophilic surface: 133.901

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

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.