MMsINC Database Search


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MMsINC code: MMs01260203

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C18H21NO4/c1-11-8-15(12(2)19(11)4)16(21)10-23-17-7-6-14(13(3)20)9-18(17)22-5/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3831 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.86117	SlogP: 3.47404	Reactive groups: 0

Topological Properties
Globularity: 0.0105128	Sterimol/B1: 2.22281	Sterimol/B2: 2.50403	Sterimol/B3: 2.51135
Sterimol/B4: 8.6614	Sterimol/L: 17.1128

Surface and Volume Properties
Accessible surface: 595.351	Positive charged surface: 402.995	Negative charged surface: 192.356	Volume: 314.875
Hydrophobic surface: 500.775	Hydrophilic surface: 94.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.