MMsINC Database Search


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MMsINC code: MMs03751444

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)C1=CC(=O)c2n(C)c(C)c(c2C1=O)COc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4535 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.35759	SlogP: 3.44742	Reactive groups: 1

Topological Properties
Globularity: 0.0708722	Sterimol/B1: 2.32366	Sterimol/B2: 3.21464	Sterimol/B3: 4.21928
Sterimol/B4: 9.51024	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 556.633	Positive charged surface: 351.918	Negative charged surface: 204.715	Volume: 297.5
Hydrophobic surface: 454.722	Hydrophilic surface: 101.911

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.