MMsINC Database Search


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MMsINC code: MMs01573324

Type: Neutral
Formula: C₁₈H₂₁ClO₅

SMILES:

ClC12CC3(CC(C1)CC(C3)C2)C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C18H21ClO5/c1-22-15(20)14-3-2-13(24-14)9-23-16(21)17-5-11-4-12(6-17)8-18(19,7-11)10-17/h2-3,11-12H,4-10H2,1H3/t11-,12+,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.354 kcal/mol

Physical Properties
Molecular Weight: 352.814 g/mol	logS: -4.5724	SlogP: 4.3735	Reactive groups: 0

Topological Properties
Globularity: 0.090927	Sterimol/B1: 3.44519	Sterimol/B2: 3.4754	Sterimol/B3: 4.44544
Sterimol/B4: 6.77013	Sterimol/L: 16.4752

Surface and Volume Properties
Accessible surface: 593.94	Positive charged surface: 390.299	Negative charged surface: 203.641	Volume: 316.5
Hydrophobic surface: 445.692	Hydrophilic surface: 148.248

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

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.