MMsINC Database Search


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MMsINC code: MMs02324399

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(Cc1ccccc1)c1ccc(OC(C(O)=O)(C)C)cc1

InChI:

InChI=1/C17H18O4/c1-17(2,16(18)19)21-15-10-8-14(9-11-15)20-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.657 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.9038	SlogP: 3.774	Reactive groups: 0

Topological Properties
Globularity: 0.0661628	Sterimol/B1: 2.09152	Sterimol/B2: 4.32167	Sterimol/B3: 4.66399
Sterimol/B4: 4.90441	Sterimol/L: 17.1403

Surface and Volume Properties
Accessible surface: 538.471	Positive charged surface: 316.015	Negative charged surface: 222.456	Volume: 279.375
Hydrophobic surface: 414.343	Hydrophilic surface: 124.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02324400
NCID-ZINC01692797