MMsINC Database Search


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MMsINC code: MMs02702913

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C14H18O4/c1-14(2,3)12(15)9-18-13(16)10-5-7-11(17-4)8-6-10/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.535 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.76101	SlogP: 2.4672	Reactive groups: 1

Topological Properties
Globularity: 0.0364004	Sterimol/B1: 2.03372	Sterimol/B2: 3.62375	Sterimol/B3: 3.62457
Sterimol/B4: 6.20848	Sterimol/L: 16.2802

Surface and Volume Properties
Accessible surface: 501.242	Positive charged surface: 328.838	Negative charged surface: 172.404	Volume: 252.125
Hydrophobic surface: 372.413	Hydrophilic surface: 128.829

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.