MMsINC Database Search


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MMsINC code: MMs01272091

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2cc(OCC(=O)c3cc(n(C)c3C)C)ccc2C=CC1=O

InChI:

InChI=1/C18H17NO4/c1-11-8-15(12(2)19(11)3)16(20)10-22-14-6-4-13-5-7-18(21)23-17(13)9-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2263 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.88464	SlogP: 3.19504	Reactive groups: 0

Topological Properties
Globularity: 0.00723435	Sterimol/B1: 2.23058	Sterimol/B2: 2.51093	Sterimol/B3: 2.5118
Sterimol/B4: 7.00695	Sterimol/L: 17.9829

Surface and Volume Properties
Accessible surface: 562.548	Positive charged surface: 335.937	Negative charged surface: 226.611	Volume: 298.625
Hydrophobic surface: 450.714	Hydrophilic surface: 111.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.